Crystallography Open Database

Information card for entry 2005766

2005765 << 2005766 >> 2005767

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Coordinates	2005766.cif
Original IUCr paper	HTML

Structure parameters

Common name	sym-Hexahydropyrene
Formula	C16 H16
Calculated formula	C16 H16
SMILES	C1Cc2ccc3c4c2c(C1)ccc4CCC3
Title of publication	<i>sym</i>-Hexahydropyrene
Authors of publication	A. J. Dobson; R. E. Gerkin
Journal of publication	Acta Crystallographica Section C
Year of publication	1996
Journal volume	52
Journal issue	12
Pages of publication	3086 - 3088
a	4.8366 ± 0.0007 Å
b	12.539 ± 0.0009 Å
c	9.3207 ± 0.0009 Å
α	90°
β	93.03 ± 0.01°
γ	90°
Cell volume	564.47 ± 0.11 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.047
Goodness-of-fit parameter for significantly intense reflections	2.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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