Crystallography Open Database

Information card for entry 1549450

Preview

Coordinates	1549450.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H24 Co N7 O9
Calculated formula	C12 H24 Co N7 O9
SMILES	[Co]123(ON(=O)=O)(ON(=O)=O)[N]4=C(C(=[N]1CCC[NH]2CC[NH]3CCC4)C)C.O.O=N(=O)[O-]
Title of publication	A flexible, redox-active macrocycle enables the electrocatalytic reduction of nitrate to ammonia by a cobalt complex.
Authors of publication	Xu, Song; Ashley, Daniel C.; Kwon, Hyuk-Yong; Ware, Gabrielle R.; Chen, Chun-Hsing; Losovyj, Yaroslav; Gao, Xinfeng; Jakubikova, Elena; Smith, Jeremy M.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	22
Pages of publication	4950 - 4958
a	19.835 ± 0.0005 Å
b	19.835 ± 0.0005 Å
c	29.0373 ± 0.0008 Å
α	90°
β	90°
γ	120°
Cell volume	9893.5 ± 0.4 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0515
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for all reflections	0.1408
Weighted residual factors for significantly intense reflections	0.1386
Weighted residual factors for all reflections included in the refinement	0.1408
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228643 (current)	2019-11-17	cif/ Updating files of 1549450, 1549451 Original log message: Adding full bibliography for 1549450--1549451.cif.	1549450.cif
207935	2018-05-23	cif/ Adding structures of 1549450, 1549451 via cif-deposit CGI script.	1549450.cif