Crystallography Open Database

Information card for entry 8107192

Preview

Coordinates	8107192.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H26 Mn N4 O5
Calculated formula	C36 H26 Mn N4 O5
SMILES	[Mn]123(OC(=O)c4[n]1c(c1ccccc1)ccc4)(OC(=O)c1[n]3c(ccc1)c1ccccc1)[n]1c3c4[n]2cccc4ccc3ccc1.O
Title of publication	The crystal structure of [(1,10-phenantroline-κ2 N,N′)-bis(6-phenylpyridine-2-carboxylato-κ2 N,O)manganese(II)] monohydrate, C36H26N4O5Mn
Authors of publication	Hua-Xiang, Zhang; Xi-Shi, Tai
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	4
Pages of publication	697 - 699
a	10.7134 ± 0.0007 Å
b	10.7573 ± 0.001 Å
c	26.6304 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	3069.1 ± 0.4 Å³
Cell temperature	219.99 ± 0.1 K
Ambient diffraction temperature	219.99 ± 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	0.0605
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.082
Weighted residual factors for all reflections included in the refinement	0.089
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
283721 (current)	2023-05-12	cif/ Adding structures of 8107192 via cif-deposit CGI script.	8107192.cif