Crystallography Open Database

Information card for entry 7216778

Preview

Coordinates	7216778.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Isopropanol
Formula	C3 H8 O
Calculated formula	C3 H8 O
SMILES	OC(C)C
Title of publication	Low-temperature and high-pressure polymorphs of isopropyl alcohol
Authors of publication	Ridout, Joe; Probert, Michael R.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	32
Pages of publication	7397
a	6.542 ± 0.003 Å
b	13.415 ± 0.014 Å
c	14.469 ± 0.011 Å
α	90°
β	99.79 ± 0.02°
γ	90°
Cell volume	1251.3 ± 1.7 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0718
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.109
Weighted residual factors for all reflections included in the refinement	0.1231
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180498 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/67.	7216778.cif
121635	2014-08-08	cif/ Updating files of 7216777, 7216778 Original log message: Adding full bibliography for 7216777--7216778.cif.	7216778.cif
118162	2014-06-26	cif/ Adding structures of 7216777, 7216778 via cif-deposit CGI script.	7216778.cif