Crystallography Open Database

Information card for entry 4512518

Preview

Coordinates	4512518.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H14
Calculated formula	C6 H14
SMILES	C(C)(CC)(C)C
Title of publication	New High Pressure Crystal Structures of 2,2-Dimethylbutane and 2,3-Dimethylaniline: Combined X-ray, Raman, and Theoretical Studies
Authors of publication	Bąk, Joanna M.; Gajda, Roman; Woźniak, Krzysztof
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	1
Pages of publication	45
a	9.8263 ± 0.0012 Å
b	8.162 ± 0.005 Å
c	6.9926 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	560.8 ± 0.4 Å³
Cell temperature	294 ± 0.5 K
Ambient diffraction temperature	294 ± 0.5 K
Number of distinct elements	2
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	0.0768
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.094
Goodness-of-fit parameter for all reflections included in the refinement	1.16
Diffraction radiation wavelength	0.56085 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179672 (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 4/51/25.	4512518.cif
130429	2015-02-04	cif/ Updating files of 4512517, 4512518 Original log message: Adding full bibliography for 4512517--4512518.cif.	4512518.cif
129096	2014-12-30	cif/ Adding structures of 4512518 via cif-deposit CGI script.	4512518.cif