Crystallography Open Database

Information card for entry 1554041

Preview

Coordinates	1554041.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H54 Co N6 O7
Calculated formula	C58 H54 Co N6 O7
SMILES	C1(=c2ccc3C4=c5ccc6n5[Co]5([n]23)([n]2c(C=6c3ccc(N(=O)=O)cc3)ccc2=C(c2n5c1cc2)c1cc(ccc1OCCCCCOc1c4cc(cc1)C(C)(C)C)C(C)(C)C)[OH]C)c1ccc(cc1)N(=O)=O
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	14.149 ± 0.003 Å
b	16.352 ± 0.003 Å
c	16.598 ± 0.003 Å
α	60.98 ± 0.03°
β	85.09 ± 0.03°
γ	65.72 ± 0.03°
Cell volume	3029.6 ± 1.7 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.1573
Residual factor for significantly intense reflections	0.115
Weighted residual factors for significantly intense reflections	0.2786
Weighted residual factors for all reflections included in the refinement	0.3013
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
236480 (current)	2019-11-24	cif/ Adding structures of 1554041 via cif-deposit CGI script.	1554041.cif