Crystallography Open Database

Information card for entry 1554040

Preview

Coordinates	1554040.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H56 Co N6 O7
Calculated formula	C59 H56 Co N6 O7
SMILES	c12ccc3=C4c5ccc6n5[Co]5([n]13)(n1c(=C6c3ccc(cc3)N(=O)=O)ccc1=C(c1[n]5c(cc1)=C2c1ccc(cc1)N(=O)=O)c1c(OCCCCCCOc2c4cc(cc2)C(C)(C)C)ccc(c1)C(C)(C)C)[OH]C
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	15.633 ± 0.003 Å
b	16.027 ± 0.003 Å
c	16.146 ± 0.003 Å
α	61.61 ± 0.03°
β	63.25 ± 0.03°
γ	63.09 ± 0.03°
Cell volume	3027.9 ± 1.5 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	0.1289
Residual factor for significantly intense reflections	0.1041
Weighted residual factors for significantly intense reflections	0.2522
Weighted residual factors for all reflections included in the refinement	0.2646
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
236478 (current)	2019-11-24	cif/ Adding structures of 1554040 via cif-deposit CGI script.	1554040.cif