Crystallography Open Database

Information card for entry 4512517

Preview

Coordinates	4512517.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H11 N
Calculated formula	C8 H11 N
SMILES	c1ccc(N)c(C)c1C
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	5.1685 ± 0.0004 Å
b	5.5274 ± 0.0003 Å
c	12.422 ± 0.004 Å
α	90°
β	100.871 ± 0.015°
γ	90°
Cell volume	348.51 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.048
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.0932
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
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.	4512517.cif
130429	2015-02-04	cif/ Updating files of 4512517, 4512518 Original log message: Adding full bibliography for 4512517--4512518.cif.	4512517.cif
129095	2014-12-30	cif/ Adding structures of 4512517 via cif-deposit CGI script.	4512517.cif