Crystallography Open Database

Information card for entry 1505900

Preview

Coordinates	1505900.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	cyclopropylammonium benzotriazolate benzotriazole (1:1:2)
Formula	C21 H22 N10
Calculated formula	C21 H22 N10
SMILES	[n-]1nnc2ccccc12.[nH]1nnc2ccccc12.[nH]1nnc2ccccc12.[NH3+]C1CC1
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	8.717 ± 0.002 Å
b	21.365 ± 0.003 Å
c	23.39 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4356.1 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0664
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1518
Weighted residual factors for all reflections included in the refinement	0.1623
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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.	1505900.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505900.cif
47836	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505900 via cif-deposit CGI script.	1505900.cif