Crystallography Open Database

Information card for entry 7048253

Preview

Coordinates	7048253.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72.5 H53.5 Fe N18 O21.5
Calculated formula	C69.5 H48.5 Fe N16.5 O16
Title of publication	A benzimidazolyl terpyridine-Fe<sup>2+</sup> system and its recognition driven molecular model of a traffic light.
Authors of publication	Sonkar, Avinash Kumar; Rai, Abhishek; Tripathi, Kamini; Sharma, Pooja; Roesky, H. W.; Drew, Michael G. B.; Mishra, Lallan
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	48
Journal issue	1
Pages of publication	158 - 167
a	13.6844 ± 0.0005 Å
b	18.0033 ± 0.0007 Å
c	28.3883 ± 0.001 Å
α	101.503 ± 0.001°
β	93.773 ± 0.001°
γ	95.517 ± 0.001°
Cell volume	6795.7 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0911
Residual factor for significantly intense reflections	0.0682
Weighted residual factors for significantly intense reflections	0.1755
Weighted residual factors for all reflections included in the refinement	0.1961
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
223933 (current)	2019-11-07	cif/ Updating files of 7048251, 7048252, 7048253 Original log message: Adding full bibliography for 7048251--7048253.cif.	7048253.cif
212204	2018-11-28	cif/ Adding structures of 7048251, 7048252, 7048253 via cif-deposit CGI script.	7048253.cif