Crystallography Open Database

Information card for entry 1518784

Preview

Coordinates	1518784.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H29 B I N3
Calculated formula	C16 H29 B I N3
SMILES	[I-].N1(B2C3CCCC2CCC3)C2=[N+](CCCN2CCC1)C
Title of publication	Metal-free dehydrogenation of formic acid to H2and CO2using boron-based catalysts
Authors of publication	Chauvier, Clément; Tlili, Anis; Das Neves Gomes, Christophe; Thuéry, Pierre; Cantat, Thibault
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	5
Pages of publication	2938
a	17.3182 ± 0.0007 Å
b	19.7092 ± 0.0005 Å
c	12.0924 ± 0.0005 Å
α	90°
β	120.773 ± 0.002°
γ	90°
Cell volume	3546.3 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0348
Residual factor for significantly intense reflections	0.0244
Weighted residual factors for significantly intense reflections	0.0572
Weighted residual factors for all reflections included in the refinement	0.0596
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
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.	1518784.cif
138488	2015-06-07	cif/ Updating files of 1518784, 1518785 Original log message: Adding full bibliography for 1518784--1518785.cif.	1518784.cif
133590	2015-03-07	cif/ Adding structures of 1518784, 1518785 via cif-deposit CGI script.	1518784.cif