Crystallography Open Database

Information card for entry 1515400

Preview

Coordinates	1515400.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H50 B Ca F15 N2 O
Calculated formula	C51 H50 B Ca F15 N2 O
SMILES	Fc1c(F)c([BH](c2c(F)c(F)c(c(c2F)F)F)c2c(F)c(F)c(c(c2F)F)F)c(c(c1F)F)F.CC(c1cccc(c1N1C(=CC(=[N]([Ca]1[O]1CCCC1)c1c(cccc1C(C)C)C(C)C)C)C)C(C)C)C
Title of publication	Selective reduction of CO2 to a methanol equivalent by B(C6F5)3-activated alkaline earth catalysis
Authors of publication	Anker, Mathew D.; Arrowsmith, Merle; Bellham, Peter; Hill, Michael S.; Kociok-Köhn, Gabriele; Liptrot, David J.; Mahon, Mary F.; Weetman, Catherine
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	7
Pages of publication	2826
a	12.5666 ± 0.0001 Å
b	19.7682 ± 0.0002 Å
c	20.4056 ± 0.0002 Å
α	90°
β	107.382 ± 0.001°
γ	90°
Cell volume	4837.65 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.0615
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.0974
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515400.cif
116148	2014-06-07	cif/ Updating files of 1515400, 1515401 Original log message: Adding full bibliography for 1515400--1515401.cif.	1515400.cif
111650	2014-04-25	cif/ Adding structures of 1515400, 1515401 via cif-deposit CGI script.	1515400.cif