Crystallography Open Database

Information card for entry 7248462

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Coordinates	7248462.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	cis-Decalin (LT form refined in monoclinic SG)
Formula	C10 H18
Calculated formula	C10 H18
SMILES	C12CCCCC1CCCC2
Title of publication	Structural chemistry of decalins and perfluorodecalins
Authors of publication	Paska, Bartłomiej; Cichowicz, Grzegorz; Rzepiński, Patryk; Cyrański, Michał Ksawery; Dobrzycki, Łukasz; Boese, Roland
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	19
Pages of publication	2474 - 2490
a	11.9735 ± 0.0007 Å
b	8.2678 ± 0.0005 Å
c	17.9172 ± 0.0012 Å
α	90°
β	101.36 ± 0.0017°
γ	90°
Cell volume	1738.95 ± 0.19 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	2
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0549
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.115
Weighted residual factors for all reflections included in the refinement	0.1198
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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