Crystallography Open Database

Information card for entry 8104593

Preview

Coordinates	8104593.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H26 Co N4 O5
Calculated formula	C36 H26 Co N4 O5
SMILES	[Co]123(OC(=O)c4[n]3c(ccc4)c3ccccc3)(OC(=O)c3[n]1c(ccc3)c1ccccc1)[n]1c3c(ccc4ccc[n]2c34)ccc1.O
Title of publication	The crystal structure of [(phenantroline-κ2 N,N′)-bis(6-phenylpyridine-2-carboxylate-κ2 N,O)cobalt(II)]monohydrate, C36H26N4O5Co
Authors of publication	Tai, Xi-Shi; Wang, Zi-Jian; Ouyang, Jian; Li, Yun-Fei; Zhang, Wei; Jia, Wen-Lei; Wang, Li-Hua
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	6
Pages of publication	1309 - 1311
a	10.638 ± 0.0005 Å
b	10.6639 ± 0.0005 Å
c	26.5443 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	3011.3 ± 0.3 Å³
Cell temperature	200 ± 0.1 K
Ambient diffraction temperature	200 ± 0.1 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0387
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0652
Weighted residual factors for all reflections included in the refinement	0.0681
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273097 (current)	2022-02-22	cif/ Adding structures of 8104593 via cif-deposit CGI script.	8104593.cif