Crystallography Open Database

Information card for entry 1554039

Preview

Coordinates	1554039.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H50 Co N6 O7
Calculated formula	C56 H50 Co N6 O7
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	16.652 ± 0.003 Å
b	17.462 ± 0.004 Å
c	22.655 ± 0.005 Å
α	90.18 ± 0.03°
β	108.31 ± 0.03°
γ	116.32 ± 0.03°
Cell volume	5527 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0966
Residual factor for significantly intense reflections	0.0689
Weighted residual factors for significantly intense reflections	0.1711
Weighted residual factors for all reflections included in the refinement	0.1853
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
236476 (current)	2019-11-24	cif/ Adding structures of 1554039 via cif-deposit CGI script.	1554039.cif