Crystallography Open Database

Information card for entry 4305917

Preview

Coordinates	4305917.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H24 Mn N3 O4 P2
Calculated formula	C40 H24 Mn N3 O4 P2
SMILES	[Mn]1([P](C(=C(c2ccc(cc2)[C](C#N)C#N)C#N)[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])C#[O]
Title of publication	D±π-A-Charge-Transfer Molecules Based on Tricyanoquinodimethane and Diphosphine Metal Complexes
Authors of publication	Javier Ruiz; Maria J. Antón; Marilín Vivanco; Marta E. G. Mosquera; Roberto Quesada
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	5540 - 5542
a	28.024 ± 0.007 Å
b	18.174 ± 0.005 Å
c	17.058 ± 0.004 Å
α	90°
β	104.822 ± 0.011°
γ	90°
Cell volume	8399 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1102
Residual factor for significantly intense reflections	0.0569
Weighted residual factors for significantly intense reflections	0.1525
Weighted residual factors for all reflections included in the refinement	0.1745
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
179097 (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 4/30/59.	4305917.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4305917.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4305917.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.	4305917.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4305917.cif