Crystallography Open Database

Information card for entry 7248039

Preview

Coordinates	7248039.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H34 O
Calculated formula	C24 H34 O
SMILES	O(C12CC3CC(C1)CC(C2)C3)C12[C@@H]3[C@H]4C5[C@@H]([C@H]1CC(C5)C3)CC(C2)C4.O(C12CC3CC(C1)CC(C2)C3)C12[C@H]3[C@@H]4C5[C@H]([C@@H]1CC(C5)C3)CC(C2)C4
Title of publication	Direct <i>in situ</i> measurement of polymorphic transition temperatures under thermo-mechanochemical conditions.
Authors of publication	Alić, Jasna; Lončarić, Ivor; Etter, Martin; Rubčić, Mirta; Štefanić, Zoran; Šekutor, Marina; Užarević, Krunoslav; Stolar, Tomislav
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2024
Journal volume	26
Journal issue	6
Pages of publication	4840 - 4844
a	7.7886 ± 0.0005 Å
b	10.8558 ± 0.0005 Å
c	11.3845 ± 0.0004 Å
α	76.757 ± 0.004°
β	84.981 ± 0.004°
γ	78.05 ± 0.005°
Cell volume	915.86 ± 0.08 Å³
Cell temperature	296.69 ± 0.13 K
Ambient diffraction temperature	296.69 ± 0.13 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1164
Residual factor for significantly intense reflections	0.0914
Weighted residual factors for significantly intense reflections	0.2734
Weighted residual factors for all reflections included in the refinement	0.3245
Goodness-of-fit parameter for all reflections included in the refinement	1.428
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
290281 (current)	2024-03-04	cif/ Updating files of 7248039 Original log message: Adding full bibliography for 7248039.cif.	7248039.cif
289167	2024-01-20	cif/ Adding structures of 7248039 via cif-deposit CGI script.	7248039.cif