Crystallography Open Database

Information card for entry 1554042

Preview

Coordinates	1554042.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H49 Cl3 Co N6 O6
Calculated formula	C57 H49 Cl3 Co N6 O6
Title of publication	Fine-Tuning of Electronic Structure of Cobalt(II) Ion in Nonplanar Porphyrins and Tracking of a Cross-Hybrid Stage: Implications for the Distortion of Natural Tetrapyrrole Macrocycles.
Authors of publication	Liu, Qiuhua; Zhang, Xi; Zeng, Wennan; Wang, Jianxiu; Zhou, Zaichun
Journal of publication	The journal of physical chemistry. B
Year of publication	2015
Journal volume	119
Journal issue	44
Pages of publication	14102 - 14110
a	18.9824 ± 0.0005 Å
b	21.2118 ± 0.0005 Å
c	28.7759 ± 0.0007 Å
α	73.804 ± 0.002°
β	74.979 ± 0.002°
γ	67.777 ± 0.002°
Cell volume	10145.2 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1397
Residual factor for significantly intense reflections	0.1105
Weighted residual factors for significantly intense reflections	0.2802
Weighted residual factors for all reflections included in the refinement	0.2974
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
236482 (current)	2019-11-24	cif/ Adding structures of 1554042 via cif-deposit CGI script.	1554042.cif