Crystallography Open Database

Information card for entry 1557597

Preview

Coordinates	1557597.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H46 B Cl Co N4
Calculated formula	C43 H46 B Cl Co N4
SMILES	[Co]123(Cl)[n]4c(cccc4)CC[N]43CC[N]2(CCc2[n]1cccc2)CCC4.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	16.0327 ± 0.0009 Å
b	10.7162 ± 0.0006 Å
c	22.6792 ± 0.0012 Å
α	90°
β	107.025 ± 0.006°
γ	90°
Cell volume	3725.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0736
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.1096
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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.	1557597.cif
251535	2020-05-05	cif/ Updating files of 1557594, 1557595, 1557596, 1557597 Original log message: Adding full bibliography for 1557594--1557597.cif.	1557597.cif
249341	2020-03-13	cif/ Adding structures of 1557594, 1557595, 1557596, 1557597 via cif-deposit CGI script.	1557597.cif