Crystallography Open Database

Information card for entry 7247707

Preview

Coordinates	7247707.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	undecane
Chemical name	n-undecane
Formula	C11 H24
Calculated formula	C11 H24
SMILES	C(CCCCC)CCCCC
Title of publication	Pressure-freezing of dodecane: exploring the crystal structures, formation kinetics and phase diagrams for colossal barocaloric effects in n-alkanes
Authors of publication	Poręba, Tomasz; Kicior, Inga
Journal of publication	RSC Advances
Year of publication	2023
Journal volume	13
Journal issue	47
Pages of publication	33305 - 33317
a	4.1808 ± 0.0005 Å
b	4.7113 ± 0.0003 Å
c	29.53 ± 0.02 Å
α	93.609 ± 0.019°
β	90.41 ± 0.02°
γ	107.274 ± 0.009°
Cell volume	554.1 ± 0.4 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Cell measurement pressure	170000 kPa
Ambient diffracton pressure	170000 kPa
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1045
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1564
Weighted residual factors for all reflections included in the refinement	0.1951
Goodness-of-fit parameter for all reflections included in the refinement	0.995
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.41 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288091 (current)	2023-12-06	cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9822. This change affected only the misspelt variants of the '_diffrn_measurement_specimen_support' data name.	7247707.cif
287578	2023-11-14	cif/ Adding structures of 7247706, 7247707 via cif-deposit CGI script.	7247707.cif