Crystallography Open Database

Information card for entry 7029235

Preview

Coordinates	7029235.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H51 N6 O3 Sc
Calculated formula	C30 H51 N6 O3 Sc
SMILES	CC(C)N1C=CN2C1=[Sc]13(=C4N(C(C)C)C=CN4CC(C)(C)O1)(=C1N(C(C)C)C=CN1CC(C)(C)O3)OC(C2)(C)C
Title of publication	Activation of carbon dioxide and carbon disulfide by a scandium N-heterocyclic carbene complex.
Authors of publication	Arnold, Polly L.; Marr, Isobel A.; Zlatogorsky, Sergey; Bellabarba, Ronan; Tooze, Robert P.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	1
Pages of publication	34 - 37
a	19.3553 ± 0.0003 Å
b	10.4491 ± 0.0002 Å
c	39.27 ± 0.0007 Å
α	90°
β	95.841 ± 0.002°
γ	90°
Cell volume	7900.9 ± 0.2 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	5
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	0.0842
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.1575
Weighted residual factors for all reflections included in the refinement	0.1684
Goodness-of-fit parameter for all reflections included in the refinement	1.129
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
179998 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/92.	7029235.cif
105551	2014-03-12	cif/ Adding structures of 7029235, 7029236, 7029237, 7029238 via cif-deposit CGI script.	7029235.cif