Crystallography Open Database

Information card for entry 1518785

Preview

Coordinates	1518785.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H30 B N3 O4
Calculated formula	C17 H30 B N3 O4
SMILES	O(C=O)[B]1(OC=O)C2CCCC1CCC2.[NH+]1=C2N(CCC1)CCCN2
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	7.1546 ± 0.0004 Å
b	12.8526 ± 0.0007 Å
c	20.4294 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1878.59 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0437
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0856
Weighted residual factors for all reflections included in the refinement	0.0882
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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.	1518785.cif
138488	2015-06-07	cif/ Updating files of 1518784, 1518785 Original log message: Adding full bibliography for 1518784--1518785.cif.	1518785.cif
133590	2015-03-07	cif/ Adding structures of 1518784, 1518785 via cif-deposit CGI script.	1518785.cif