Crystallography Open Database

Information card for entry 4513088

Preview

Coordinates	4513088.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H9.82 N1.82 O4.18
Calculated formula	C4 H9.823 N1.823 O4.177
Title of publication	Design of Pyroelectric Mixed Crystals Having a Varying Degree of Polarity: Thel-Asparagine·H2O/l-Aspartic Acid System
Authors of publication	Belitzky, A.; Weissbuch, I.; Posner-Diskin, Y.; Lahav, M.; Lubomirsky, I.
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	5
Pages of publication	2445
a	9.779 ± 0.002 Å
b	11.699 ± 0.002 Å
c	5.5675 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	636.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0343
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0829
Weighted residual factors for all reflections included in the refinement	0.0838
Goodness-of-fit parameter for all reflections included in the refinement	1.142
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4513088.cif
137800	2015-06-04	cif/ Adding structures of 4513088, 4513089, 4513090, 4513091, 4513092 via cif-deposit CGI script.	4513088.cif