Crystallography Open Database

Information card for entry 4513087

Preview

Coordinates	4513087.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H9.83 N1.83 O4.17
Calculated formula	C4 H9.8265 N1.8265 O4.1735
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	5.5668 ± 0.0009 Å
b	9.7862 ± 0.0017 Å
c	11.706 ± 0.002 Å
α	90.048 ± 0.009°
β	90.12 ± 0.008°
γ	90.323 ± 0.008°
Cell volume	637.71 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0372
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0792
Weighted residual factors for all reflections included in the refinement	0.0822
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	4513087.cif
137798	2015-06-04	cif/ Adding structures of 4513083, 4513084, 4513085, 4513086, 4513087 via cif-deposit CGI script.	4513087.cif