Crystallography Open Database

Information card for entry 1542833

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Structure parameters

Chemical name	(<i>S</i>)-9-methylhentriacontane
Formula	C32 H66
Calculated formula	C32 H66
SMILES	CCCCCCCC[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	27.78145 ± 0.00044 Å
b	4.933812 ± 0.00004 Å
c	12.38987 ± 0.00021 Å
α	90°
β	115.68 ± 0.00077°
γ	90°
Cell volume	1530.52 ± 0.04 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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
Diffraction radiation wavelength	0.80105 Å
Diffraction radiation type	SynchrotronID31atESRF
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1542833.cif
269087	2021-09-10	cif/1/54/28/ Fixing incorrect _chemical_name_systematic for entry 1542833. It should be methylhentriacontane instread of methyltriacontane. This is confirmed by the original publication.	1542833.cif
178183	2016-03-13	cif/ Adding structures of 1542826, 1542827, 1542828, 1542829, 1542830, 1542831, 1542832, 1542833, 1542834 via cif-deposit CGI script.	1542833.cif