Crystallography Open Database

Information card for entry 4513565

Preview

Coordinates	4513565.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H18 O
Calculated formula	C11 H19.3333 O
Title of publication	Phase Transition in Hydrogen-Bonded 1-Adamantane-methanol
Authors of publication	Hassine, Bacem Ben; Negrier, Philippe; Barrio, María; Mondieig, Denise; Massip, Stéphane; Tamarit, Josep Ll.
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	8
Pages of publication	4149
a	11.4489 ± 0.0008 Å
b	13.1094 ± 0.0009 Å
c	19.6876 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2954.9 ± 0.4 Å³
Cell temperature	275 ± 2 K
Ambient diffraction temperature	275 ± 2 K
Number of distinct elements	3
Space group number	58
Hermann-Mauguin space group symbol	P n n m
Hall space group symbol	-P 2 2n
Residual factor for all reflections	0.1065
Residual factor for significantly intense reflections	0.0689
Weighted residual factors for significantly intense reflections	0.1675
Weighted residual factors for all reflections included in the refinement	0.1815
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	4513565.cif
153927	2015-09-04	cif/ Adding structures of 4513565 via cif-deposit CGI script.	4513565.cif