Crystallography Open Database

Information card for entry 8105562

Preview

Coordinates	8105562.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H34 N10 O9 Zn
Calculated formula	C34 H34 N10 O9 Zn
SMILES	[Zn]1([n]2ccc(cc2)/C=N/C2=C(C)N(C)N(C2=O)c2ccccc2)([n]2ccc(cc2)/C=N/C2=C(C)N(C)N(C2=O)c2ccccc2)(ON(=O)=O)(ON(=[O]1)=O)[OH2]
Title of publication	Crystal structure of aqua-bis(1,5-dimethyl-2-phenyl-4-(((E)-4-pyridylmethylene)amino)pyrazolidin-3-one-κN)-(nitrato-κO)-(nitrato-κ2 O,O′)zinc(II), C34H34N10O9Zn
Authors of publication	Pang, Haixia; Zou, Xiaoqing; Xu, Baoming; Zhang, Hong
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	234
Journal issue	1
Pages of publication	121 - 123
a	10.1188 ± 0.0013 Å
b	12.9297 ± 0.0016 Å
c	15.0668 ± 0.0019 Å
α	88.032 ± 0.002°
β	75.277 ± 0.002°
γ	72.888 ± 0.002°
Cell volume	1820.4 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0786
Residual factor for significantly intense reflections	0.0668
Weighted residual factors for significantly intense reflections	0.1339
Weighted residual factors for all reflections included in the refinement	0.1406
Goodness-of-fit parameter for all reflections included in the refinement	1.147
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
276393 (current)	2022-06-29	cif/ Adding structures of 8105562 via cif-deposit CGI script.	8105562.cif