Crystallography Open Database

Information card for entry 7709344

Preview

Coordinates	7709344.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H49 B Co N4 O2
Calculated formula	C52 H49 B Co N4 O2
SMILES	[Co]1234([O]=C(O1)c1ccccc1)[N](Cc1[n]2c(ccc1)C)(Cc1[n]3c(ccc1)C)Cc1[n]4c(ccc1)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Selective oxygenation of C–H and CC bonds with H2O2 by high-spin cobalt(ii)-carboxylate complexes
Authors of publication	Ghosh, Ivy; Chakraborty, Biswarup; Bera, Abhijit; Paul, Satadal; Paine, Tapan Kanti
Journal of publication	Dalton Transactions
Year of publication	2022
a	21.6102 ± 0.0019 Å
b	9.4202 ± 0.0008 Å
c	21.831 ± 0.002 Å
α	90°
β	94.067 ± 0.002°
γ	90°
Cell volume	4433 ± 0.7 Å³
Cell temperature	293.15 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0732
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.0943
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
298703 (current)	2025-04-03	cif/7: Fixing Z values and formulae	7709344.cif
272173	2022-01-21	cif/ Adding structures of 7709344, 7709345, 7709346, 7709347 via cif-deposit CGI script.	7709344.cif