Crystallography Open Database

Information card for entry 1557596

Preview

Coordinates	1557596.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H44 B Cl Co N4
Calculated formula	C41 B Cl Co N4
SMILES	[Co]123(Cl)[n]4ccccc4C[N]3(Cc3[n]1cccc3)CCC[N]2(C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Single-step benzene hydroxylation by cobalt(ii) catalysts via a cobalt(iii)-hydroperoxo intermediate
Authors of publication	Anandababu, Karunanithi; Muthuramalingam, Sethuraman; Velusamy, Marappan; Mayilmurugan, Ramasamy
Journal of publication	Catalysis Science & Technology
Year of publication	2020
Journal volume	10
Journal issue	8
Pages of publication	2540 - 2548
a	9.8205 ± 0.0009 Å
b	14.0434 ± 0.0011 Å
c	26.706 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3683.1 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0925
Residual factor for significantly intense reflections	0.0828
Weighted residual factors for significantly intense reflections	0.2308
Weighted residual factors for all reflections included in the refinement	0.2458
Goodness-of-fit parameter for all reflections included in the refinement	1.111
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
257208 (current)	2020-10-06	cif/ Updating files of 1557594, 1557595, 1557596, 1557597 Original log message: Adding full bibliography for 1557594--1557597.cif.	1557596.cif
251535	2020-05-05	cif/ Updating files of 1557594, 1557595, 1557596, 1557597 Original log message: Adding full bibliography for 1557594--1557597.cif.	1557596.cif
249341	2020-03-13	cif/ Adding structures of 1557594, 1557595, 1557596, 1557597 via cif-deposit CGI script.	1557596.cif