Crystallography Open Database

Information card for entry 8102441

Preview

Coordinates	8102441.cif
External links	PubChem

Structure parameters

Chemical name	2,6-dichloro-1,7,7-trimethylbicyclo[2.2.1]heptane
Formula	C10 H16 Cl2
Calculated formula	C10 H16 Cl2
SMILES	Cl[C@H]1C2(C(C)(C)C(C1)C[C@@H]2Cl)C
Title of publication	Crystal structure of 2,6-dichloro-1,7,7-trimethyl-bicyclo[2.2.1]heptane, C10H16Cl2
Authors of publication	Tao Zeng; Kai-Jing Li; Yong Li
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2009
Journal volume	224
Journal issue	3
Pages of publication	393
a	7.6321 ± 0.0001 Å
b	11.1976 ± 0.0002 Å
c	12.5129 ± 0.0002 Å
α	90°
β	90.228 ± 0.001°
γ	90°
Cell volume	1069.36 ± 0.03 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0637
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1485
Weighted residual factors for all reflections included in the refinement	0.1573
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	x-ray
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
301880 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure.	8102441.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8102441.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102441.cif
13180	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102441 via cif-deposit CGI script.	8102441.cif