Crystallography Open Database

Information card for entry 7247745

Preview

Coordinates	7247745.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H26 Cl Cu N9 O4
Calculated formula	C20 H26 Cl Cu N9 O4
SMILES	[Cu]12([n]3ccccc3Nc3[n]1cccc3)([n]1ccccc1Nc1[n]2cccc1)N=N#N.[Cl-].O.O.O.O
Title of publication	Electrocatalytic hydrogen production activity with a copper(ii)-dipyridylamine complex in acidic water
Authors of publication	Diyali, Nilankar; Chettri, Meena; Saha, Subhajit; Saha, Ankita; Kundu, Subhankar; Mondal, Debasish; Dhak, Debasis; Biswas, Bhaskar
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	48
Pages of publication	6837 - 6844
a	7.0295 ± 0.0004 Å
b	27.8164 ± 0.0016 Å
c	12.8722 ± 0.0007 Å
α	90°
β	99.071 ± 0.005°
γ	90°
Cell volume	2485.5 ± 0.2 Å³
Cell temperature	250 ± 0.1 K
Ambient diffraction temperature	250 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0801
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1378
Weighted residual factors for all reflections included in the refinement	0.1577
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
288797 (current)	2024-01-06	cif/ Updating files of 7247745 Original log message: Adding full bibliography for 7247745.cif.	7247745.cif
287657	2023-11-17	cif/ Adding structures of 7247745 via cif-deposit CGI script.	7247745.cif