Crystallography Open Database

Information card for entry 1550749

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Structure parameters

Formula	C9 H9 N7 O
Calculated formula	C9 H9 N7 O
SMILES	O.n1(ncnc1)c1cc(n2ncnc2)cnc1
Title of publication	A two-dimensional Ni(II) coordination polymer based on 3,5-bis(1’,2’,4’-triazol-1’-yl) pyridine ligand for water electro-oxidation
Authors of publication	Wang, Chunling; Song, Chuanqqi; Shen, Wen-Hui; Qi, Yuan-Yuan; Xue, Ying; Shi, Yao-Cheng; Yu, Huaguang; Feng, Ligang
Journal of publication	Catalysis Science & Technology
Year of publication	2019
a	12.569 ± 0.002 Å
b	22.176 ± 0.003 Å
c	3.6728 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1023.7 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0478
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.08
Weighted residual factors for all reflections included in the refinement	0.0865
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1550749.cif
216710	2019-07-03	Fixing Z values and formulae	1550749.cif
214131	2019-03-16	cif/ Adding structures of 1550749, 1550750 via cif-deposit CGI script.	1550749.cif