Crystallography Open Database

Information card for entry 4339629

Preview

Coordinates	4339629.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H29 Cl2 N4 O3 Re
Calculated formula	C48 H29 Cl2 N4 O3 Re
SMILES	[Re]12([n]3c4n5c6ccc5c(c4cc3C(=c3[n]1c(cc3)C(=c1n2c(cc1)=C6c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O].ClCCl
Title of publication	Synthesis, reactivity, and properties of N-fused porphyrin rhenium(I) tricarbonyl complexes.
Authors of publication	Toganoh, Motoki; Ikeda, Shinya; Furuta, Hiroyuki
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	23
Pages of publication	10003 - 10015
a	14.8862 ± 0.0008 Å
b	12.5444 ± 0.0007 Å
c	21.0094 ± 0.0012 Å
α	90°
β	101.927 ± 0.001°
γ	90°
Cell volume	3838.6 ± 0.4 Å³
Cell temperature	90.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.042
Weighted residual factors for all reflections included in the refinement	0.043
Goodness-of-fit parameter for all reflections included in the refinement	1.155
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4339629.cif
117437	2014-06-15	cif/ Adding structures of 4339629, 4339630 via cif-deposit CGI script.	4339629.cif