Crystallography Open Database

Information card for entry 1549451

Preview

Coordinates	1549451.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H27 Br3 Co N5
Calculated formula	C14 H27 Br3 Co N5
SMILES	Br[Co]123(Br)[N]4=C(C(=[N]1CCC[NH]2CC[NH]3CCC4)C)C.[Br-].N#CC
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	9.9394 ± 0.0004 Å
b	9.5494 ± 0.0004 Å
c	21.4604 ± 0.0009 Å
α	90°
β	90.9342 ± 0.0013°
γ	90°
Cell volume	2036.65 ± 0.15 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
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	0.0341
Residual factor for significantly intense reflections	0.0247
Weighted residual factors for all reflections	0.0616
Weighted residual factors for significantly intense reflections	0.0584
Weighted residual factors for all reflections included in the refinement	0.0616
Goodness-of-fit parameter for all reflections included in the refinement	1.0003
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
228643 (current)	2019-11-17	cif/ Updating files of 1549450, 1549451 Original log message: Adding full bibliography for 1549450--1549451.cif.	1549451.cif
207935	2018-05-23	cif/ Adding structures of 1549450, 1549451 via cif-deposit CGI script.	1549451.cif