Crystallography Open Database

Information card for entry 4503180

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Structure parameters

Formula	C22 H46 O2
Calculated formula	C22 H46 O2
SMILES	OCCCCCCCCCCCCCCCCCCCCCCO
Title of publication	Polymorphism of Long-Chain Alkane-α,ω-Diols with an Even Number of Carbon Atoms
Authors of publication	Uno, Kenjiro; Ogawa, Yoshihiro; Nakamura, Naotake
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	2
Pages of publication	592
a	5.045 ± 0.002 Å
b	7.256 ± 0.004 Å
c	30.29 ± 0.0015 Å
α	90°
β	93.226 ± 0.017°
γ	90°
Cell volume	1107.1 ± 0.8 Å³
Cell temperature	296 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for all reflections included in the refinement	0.1509
Goodness-of-fit parameter for all reflections included in the refinement	0.97
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4503180.cif
179562	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/31.	4503180.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503180.cif
41399	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503174, 4503175, 4503176, 4503177, 4503178, 4503179, 4503180, 4503181 via cif-deposit CGI script.	4503180.cif