Crystallography Open Database

Information card for entry 1549503

Preview

Coordinates	1549503.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H51 Co N11 O11
Calculated formula	C38 H51 Co N11 O11
SMILES	[Co]123(OC(=O)C)N(c4ccc(N(=O)=O)cc4)C(=O)C[N]2(CC(=O)N3c2ccc(N(=O)=O)cc2)CC(=O)N1c1ccc(cc1)N(=O)=O.[N+](C)(C)(C)C.[N+](C)(C)(C)C.N#CC.CC#N
Title of publication	Deciphering the mechanism of O<sub>2</sub> reduction with electronically tunable non-heme iron enzyme model complexes.
Authors of publication	Surendhran, Roshaan; D'Arpino, Alexander A; Sciscent, Bao Y.; Cannella, Anthony F.; Friedman, Alan E.; MacMillan, Samantha N.; Gupta, Rupal; Lacy, David C.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	26
Pages of publication	5773 - 5780
a	11.8093 ± 0.0012 Å
b	19.833 ± 0.002 Å
c	18.2984 ± 0.0017 Å
α	90°
β	93.921 ± 0.003°
γ	90°
Cell volume	4275.7 ± 0.7 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 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 all reflections	0.0703
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.0955
Weighted residual factors for all reflections included in the refinement	0.1062
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation probe	x-ray
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
228708 (current)	2019-11-17	cif/ Updating files of 1549501, 1549502, 1549503, 1549504, 1549505, 1549506, 1549507, 1549508, 1549509 Original log message: Adding full bibliography for 1549501--1549509.cif.	1549503.cif
208114	2018-06-05	cif/ Adding structures of 1549501, 1549502, 1549503, 1549504, 1549505, 1549506, 1549507, 1549508, 1549509 via cif-deposit CGI script.	1549503.cif