Crystallography Open Database

Information card for entry 7247706

Preview

Coordinates	7247706.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	dodecane
Chemical name	n-dodecane
Formula	C12 H26
Calculated formula	C12 H26
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	4.2522 ± 0.0009 Å
b	4.7701 ± 0.0011 Å
c	15.904 ± 0.006 Å
α	88.9 ± 0.03°
β	84.67 ± 0.02°
γ	73.309 ± 0.019°
Cell volume	307.65 ± 0.15 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 ± 1 K
Cell measurement pressure	150000 kPa
Ambient diffracton pressure	150000 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	0.0953
Residual factor for significantly intense reflections	0.0662
Weighted residual factors for significantly intense reflections	0.2262
Weighted residual factors for all reflections included in the refinement	0.2574
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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.	7247706.cif
287578	2023-11-14	cif/ Adding structures of 7247706, 7247707 via cif-deposit CGI script.	7247706.cif