Crystallography Open Database

Information card for entry 4306128

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Coordinates	4306128.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H150 K4 N8 O18 Si2 Ti4
Calculated formula	C74 H150 K4 N8 O18 Si2 Ti4
SMILES	[Ti]12345[O]([K]678[O]2([K]2([O]46C(C)C)([O]([Ti]46([O](C(C)C)[K]9%10%11[O]%124[Ti]([O]([K]4%13%12[O]%12%10[Ti]%10([O]9C(C)(C)CN9C=CN(C=%109)C(C)C)(=C9N(CC%12(C)C)C=CN9C(C)C)([O]%114C(C)C)O[Si]([O]%13C(C)C)(C)C)C(C)C)([O]7C(C)C)(OC(C)C)[O]826)OC(C)C)C(C)C)[O](C(C)C)[Si](O5)(C)C)C(C)(C)CN2C=CN(C=32)C(C)C)C(C)(C)CN2C=CN(C=12)C(C)C
Title of publication	Comparisons between Yttrium and Titanium N-Heterocyclic Carbene Complexes in the Search for Early Transition Metal NHC Backbonding Interactions
Authors of publication	Polly L. Arnold; Sergey Zlatogorsky; Natalie A. Jones; Christopher D. Carmichael; Stephen T. Liddle; Alexander J. Blake; Claire Wilson
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	9042 - 9049
a	11.4228 ± 0.001 Å
b	16.3048 ± 0.0014 Å
c	26.637 ± 0.002 Å
α	90°
β	101.052 ± 0.002°
γ	90°
Cell volume	4869 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0765
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1103
Weighted residual factors for all reflections included in the refinement	0.1196
Goodness-of-fit parameter for all reflections included in the refinement	0.919
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179099 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/61.	4306128.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4306128.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4306128.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4306128.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4306128.cif