Crystallography Open Database

Information card for entry 2105998

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Structure parameters

Common name	paracyclophane
Chemical name	[2,2]-Paracyclophane
Formula	C16 H16
Calculated formula	C16 H16
SMILES	c12ccc(cc2)CCc2ccc(cc2)CC1
Title of publication	Charge density investigations on [2,2]-paracyclophane – in data we trust
Authors of publication	Wolf, Hilke; Jørgensen, Mads R. V.; Chen, Yu-Sheng; Herbst-Irmer, Regine; Stalke, Dietmar
Journal of publication	Acta Crystallographica Section B
Year of publication	2015
Journal volume	71
Journal issue	1
a	7.6726 ± 0.0001 Å
b	7.6726 ± 0.0001 Å
c	9.191 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	541.063 ± 0.015 Å³
Cell temperature	15 K
Ambient diffraction temperature	15 ± 2 K
Number of distinct elements	2
Space group number	118
Hermann-Mauguin space group symbol	P -4 n 2
Hall space group symbol	P -4 -2n
Residual factor for all reflections	0.013
Residual factor for significantly intense reflections	0.013
Weighted residual factors for all reflections included in the refinement	0.032
Goodness-of-fit parameter for all reflections included in the refinement	2.134
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2105998.cif
176768	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105998.cif
130015	2015-01-22	cif/ hkl/ Adding structures of 2105998, 2105999, 2106000, 2106001 via cif-deposit CGI script.	2105998.cif