Crystallography Open Database

Information card for entry 7225830

Preview

Coordinates	7225830.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H17 N5 Ni O3
Calculated formula	C25 H17 N5 Ni O3
SMILES	[Ni]123[n]4c(C(=O)N2c2c5c(ccc2)ccc[n]35)cccc4C(=O)N1c1c2c(ccc1)cccn2.O
Title of publication	Proton reduction by a nickel complex with an internal quinoline moiety for proton relay.
Authors of publication	Majee, Karunamay; Patel, Jully; Rai, Surabhi; Das, Babulal; Panda, Binata; Padhi, Sumanta Kumar
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2016
Journal volume	18
Journal issue	31
Pages of publication	21640 - 21650
a	11.5545 ± 0.0005 Å
b	19.8056 ± 0.0009 Å
c	9.1539 ± 0.0004 Å
α	90°
β	94.097 ± 0.003°
γ	90°
Cell volume	2089.46 ± 0.16 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.1267
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.1413
Weighted residual factors for all reflections included in the refinement	0.1753
Goodness-of-fit parameter for all reflections included in the refinement	0.933
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
185671 (current)	2016-08-07	cif/ Updating files of 7225830 Original log message: Adding full bibliography for 7225830.cif.	7225830.cif
184258	2016-07-06	cif/ Adding structures of 7225830 via cif-deposit CGI script.	7225830.cif