Crystallography Open Database

Information card for entry 4119615

4119614 << 4119615 >> 4119616

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Structure parameters

Formula	C60 H68 Co2 N4 O6
Calculated formula	C60 H68 Co2 N4 O6
SMILES	C1(=[O][Co]23([n]4ccccc4c4[n]2cccc4)([O](Cc2ccc(cc2)C)[Co]24([n]5ccccc5c5[n]2cccc5)([O]3Cc2ccc(cc2)C)[O]=C(O4)C(C)(C)C)O1)C(C)(C)C.c1(ccccc1)C.c1(ccccc1)C
Title of publication	Enzyme-Like Catalysis via Ternary Complex Mechanism: Alkoxy-Bridged Dinuclear Cobalt Complex Mediates Chemoselective O-Esterification over N-Amidation
Authors of publication	Yukiko Hayashi; Stefano Santoro; Yuki Azuma; Fahmi Himo; Takashi Ohshima; Kazushi Mashima
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	6192 - 6199
a	10.416 ± 0.008 Å
b	15.759 ± 0.011 Å
c	16.874 ± 0.012 Å
α	90°
β	94.919 ± 0.006°
γ	90°
Cell volume	2760 ± 3 Å³
Cell temperature	113 K
Ambient diffraction temperature	113 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0937
Weighted residual factors for all reflections included in the refinement	0.2485
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4119615.cif
178967	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/96.	4119615.cif
103790	2014-03-07	cif/ Adding structures of 4119615 via cif-deposit CGI script.	4119615.cif