Crystallography Open Database

Information card for entry 7224617

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Structure parameters

Chemical name	Bis[iso-thiocyanato][dipyrido[3,2-a:23-c]phenazine]-iron(II)
Formula	C38 H20 Fe N10 S2
Calculated formula	C38 H20 Fe N10 S2
Title of publication	Structures and spin states of crystalline [Fe(NCS)2L2] and [FeL3]2+complexes (L = an annelated 1,10-phenanthroline derivative)
Authors of publication	Kulmaczewski, Rafal; Halcrow, Malcolm A.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	14
Pages of publication	2570
a	8.0689 ± 0.0004 Å
b	14.7987 ± 0.0006 Å
c	28.0208 ± 0.0012 Å
α	90°
β	92.552 ± 0.004°
γ	90°
Cell volume	3342.6 ± 0.3 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 2 K
Number of distinct elements	5
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	0.0745
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.1481
Weighted residual factors for all reflections included in the refinement	0.1636
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7224617.cif
181618	2016-04-05	cif/ Updating files of 7224614, 7224615, 7224616, 7224617, 7224618, 7224619, 7224620, 7224621, 7224622, 7224623, 7224624, 7224625 Original log message: Adding full bibliography for 7224614--7224625.cif.	7224617.cif
178290	2016-03-18	cif/ Adding structures of 7224614, 7224615, 7224616, 7224617, 7224618, 7224619, 7224620, 7224621, 7224622, 7224623, 7224624, 7224625 via cif-deposit CGI script.	7224617.cif