Crystallography Open Database

Information card for entry 4072666

Preview

Coordinates	4072666.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H29 Fe2 N O S
Calculated formula	C37 H29 Fe2 N O S
Title of publication	Ferrocene−Phenothiazine Conjugated Molecules: Synthesis, Structural Characterization, Electronic Properties, and DFT-TDDFT Computational Study
Authors of publication	Zhang, Wen-Wei; Yu, Yong-Guang; Lu, Zhen-Da; Mao, Wei-Li; Li, Yi-Zhi; Meng, Qing-Jin
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	4
Pages of publication	865
a	19.672 ± 0.002 Å
b	7.5147 ± 0.0008 Å
c	20.205 ± 0.002 Å
α	90°
β	94.327 ± 0.002°
γ	90°
Cell volume	2978.4 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.0871
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1164
Weighted residual factors for all reflections included in the refinement	0.1225
Goodness-of-fit parameter for all reflections included in the refinement	0.964
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
178615 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/26.	4072666.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4072666.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072666.cif
45943	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4072665, 4072666 via cif-deposit CGI script.	4072666.cif