Crystallography Open Database

Information card for entry 7243121

Preview

Coordinates	7243121.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 O2
Calculated formula	C16 H16 O2
SMILES	O(C(=O)[C@@]1(c2ccccc2)[C@@H]2C(=CC=C[C@H]12)C)C.O(C(=O)[C@]1(c2ccccc2)[C@H]2C(=CC=C[C@@H]12)C)C
Title of publication	Synthesis, oligomerization and catalytic studies of a redox-active Ni4-cubane: a detailed mechanistic investigation
Authors of publication	Kushvaha, Saroj Kumar; Francis, Maria; Kumar, Jayasree; Nag, Ekta; Ravichandran, Prathap; Roy, Sudipta; Chandra Mondal, Kartik
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	37
Pages of publication	22849 - 22858
a	11.421 ± 0.003 Å
b	15.783 ± 0.004 Å
c	7.4458 ± 0.0016 Å
α	90°
β	93.411 ± 0.006°
γ	90°
Cell volume	1339.8 ± 0.6 Å³
Cell temperature	297.49 K
Ambient diffraction temperature	297.49 K
Number of distinct elements	3
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	0.1139
Residual factor for significantly intense reflections	0.0807
Weighted residual factors for significantly intense reflections	0.1796
Weighted residual factors for all reflections included in the refinement	0.2098
Goodness-of-fit parameter for all reflections included in the refinement	1.186
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
266839 (current)	2021-07-01	cif/ Adding structures of 7243120, 7243121, 7243122, 7243123 via cif-deposit CGI script.	7243121.cif