Crystallography Open Database

Information card for entry 1542826

Preview

Coordinates	1542826.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(<i>S</i>)-7-methylnonacosane
Formula	C30 H62
Calculated formula	C30 H62
SMILES	CCCCCC[C@@H](CCCCCCCCCCCCCCCCCCCCCC)C
Title of publication	Crystal structures of eight mono-methyl alkanes (C~26~‒C~32~) <i>via</i> single-crystal and powder diffraction and DFT-D optimization
Authors of publication	Brooks, Lee; Brunelli, Michela; Pattison, Philip; Jones, Graeme R.; Fitch, Andrew
Journal of publication	IUCrJ
Year of publication	2015
Journal volume	2
Journal issue	5
Pages of publication	490 - 497
a	28.172 ± 0.005 Å
b	4.935 ± 0.001 Å
c	10.375 ± 0.002 Å
α	90°
β	90.3 ± 0.01°
γ	90°
Cell volume	1442.4 ± 0.5 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	2
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0853
Residual factor for significantly intense reflections	0.0852
Weighted residual factors for all reflections	0.0804
Weighted residual factors for significantly intense reflections	0.0804
Weighted residual factors for all reflections included in the refinement	0.0804
Goodness-of-fit parameter for all reflections included in the refinement	0.9344
Diffraction radiation wavelength	0.82 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	1542826.cif
178183	2016-03-13	cif/ Adding structures of 1542826, 1542827, 1542828, 1542829, 1542830, 1542831, 1542832, 1542833, 1542834 via cif-deposit CGI script.	1542826.cif