Crystallography Open Database

Information card for entry 4510930

Preview

Coordinates	4510930.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	phloroglucinol dihydrate
Formula	C6 H10 O5
Calculated formula	C6 H10 O5
Title of publication	New Route to Local Order Models for Disordered Crystalline Materials: Diffuse Scattering and Computational Modeling of Phloroglucinol Dihydrate
Authors of publication	Thomas, Lynne H.; Craig, Gavin A.; Morrison, Carole A.; Reilly, Anthony M.; Wilson, Chick C.
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	6
Pages of publication	2045
a	6.5942 ± 0.0004 Å
b	13.5455 ± 0.0009 Å
c	8.0423 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	718.35 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0362
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for all reflections included in the refinement	0.1086
Goodness-of-fit parameter for all reflections included in the refinement	1.132
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179656 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/09.	4510930.cif
114207	2014-05-22	cif/ Adding structures of 4510930 via cif-deposit CGI script.	4510930.cif