Crystallography Open Database

Information card for entry 7202526

7202525 << 7202526 >> 7202527

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Coordinates	7202526.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	all trans-perhydro-2,3,4a,6,7,8a-naphthalenehexaol
Chemical name	all trans-perhydro-2,3,4a,6,7,8a-naphthalenehexaol
Formula	C10 H18 O6
Calculated formula	C10 H18 O6
SMILES	[C@H]1([C@H](CC2(C(C[C@H]([C@@H](C2)O)O)(C1)O)O)O)O
Title of publication	Additive induced polymorphous behavior of a conformationally locked hexol
Authors of publication	Mehta, Goverdhan; Sen, Saikat; Venkatesan, Kailasam
Journal of publication	CrystEngComm
Year of publication	2007
Journal volume	9
Journal issue	2
Pages of publication	144
a	6.5273 ± 0.0014 Å
b	5.9589 ± 0.0012 Å
c	13.166 ± 0.003 Å
α	90°
β	90.163 ± 0.003°
γ	90°
Cell volume	512.1 ± 0.19 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0443
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0759
Weighted residual factors for all reflections included in the refinement	0.0796
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180356 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/25.	7202526.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7202526.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7202526.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7202526.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7202526.cif