Crystallography Open Database

Information card for entry 1505897

Preview

Coordinates	1505897.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	diisopropylammonium benzotriazolate
Formula	C12 H20 N4
Calculated formula	C12 H20 N4
SMILES	[n-]1nnc2c1cccc2.[NH2+](C(C)C)C(C)C
Title of publication	Benzotriazole complexes with amines and phenol: cooperativity mediated by induction effects in the crystal state.
Authors of publication	Zonta, Cristiano; Crisma, Marco; De Lucchi, Ottorino; Motterle, Riccardo; Serafini, Siro
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	8
Pages of publication	1577 - 1579
a	11.277 ± 0.002 Å
b	11.841 ± 0.002 Å
c	19.771 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2640 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	73
Hermann-Mauguin space group symbol	I b c a
Hall space group symbol	-I 2b 2c
Residual factor for all reflections	0.0575
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1473
Weighted residual factors for all reflections included in the refinement	0.1493
Goodness-of-fit parameter for all reflections included in the refinement	1.105
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1505897.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505897.cif
47833	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505897 via cif-deposit CGI script.	1505897.cif