Crystallography Open Database

Information card for entry 4330453

Preview

Coordinates	4330453.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55.5 H57 B Cl2 Fe N6 O S
Calculated formula	C55.5 H57 B Cl2 Fe N6 O S
Title of publication	Synthesis of a FeIISH Complex Stabilized by an Intramolecular N-H...S Hydrogen Bond, Which Acts as a H2S Donor
Authors of publication	Erwan Galardon; Thomas Roger; Patrick Deschamps; Pascal Roussel; Alain Tomas; Isabelle Artaud
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	10068 - 10070
a	11.567 ± 0.0003 Å
b	13.1673 ± 0.0003 Å
c	17.9318 ± 0.0004 Å
α	91.589 ± 0.001°
β	104.031 ± 0.001°
γ	109.794 ± 0.001°
Cell volume	2474.98 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0624
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1272
Weighted residual factors for all reflections included in the refinement	0.136
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
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.	4330453.cif
79722	2013-04-05	cif/ Adding structures of 4330453 via cif-deposit CGI script.	4330453.cif