Crystallography Open Database

Information card for entry 7207565

7207564 << 7207565 >> 7207566

Preview

Coordinates	7207565.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H31 Cl F N3
Calculated formula	C23 H31 Cl F N3
SMILES	c1(cc(c2c(CCCCCC2)n1)c1ccc(cc1)F)N1CC[NH+](CC1)CC.[Cl-]
Title of publication	Blonanserin HCl salt and its monohydrate
Authors of publication	Maddileti, D.; Thakuria, Ranjit; Cherukuvada, Suryanarayan; Nangia, Ashwini
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	7
Pages of publication	2367
a	7.485 ± 0.01 Å
b	8.578 ± 0.009 Å
c	16.794 ± 0.018 Å
α	82.718 ± 0.017°
β	85.478 ± 0.017°
γ	84.883 ± 0.011°
Cell volume	1063 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1063
Residual factor for significantly intense reflections	0.0741
Weighted residual factors for significantly intense reflections	0.1953
Weighted residual factors for all reflections included in the refinement	0.242
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
180406 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/75.	7207565.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7207565.cif
52037	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 7207564, 7207565 via cif-deposit CGI script.	7207565.cif