Crystallography Open Database

Information card for entry 4509830

Preview

Coordinates	4509830.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H32 O8
Calculated formula	C33 H32 O8
SMILES	c1(cc(OCCCCCOc2cc(OCc3ccccc3)cc(c2)C(=O)O)cc(c1)C(=O)O)OCc1ccccc1
Title of publication	Generation of Square-Shaped Cyclic Dimers vs Zigzag Hydrogen-Bonding Networks and Pseudoconformational Polymorphism of Tethered Benzoic Acids
Authors of publication	Kohmoto, Shigeo; Kuroda, Yu; Kishikawa, Keiki; Masu, Hyuma; Azumaya, Isao
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	12
Pages of publication	5017
a	10.016 ± 0.006 Å
b	11.027 ± 0.007 Å
c	14.051 ± 0.008 Å
α	79.032 ± 0.008°
β	75.086 ± 0.008°
γ	67.286 ± 0.007°
Cell volume	1376.1 ± 1.4 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2247
Residual factor for significantly intense reflections	0.0789
Weighted residual factors for significantly intense reflections	0.1601
Weighted residual factors for all reflections included in the refinement	0.2218
Goodness-of-fit parameter for all reflections included in the refinement	0.921
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
179634 (current)	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 4/50/98.	4509830.cif
97514	2014-01-29	cif/ Adding structures of 4509826, 4509827, 4509828, 4509829, 4509830 via cif-deposit CGI script.	4509830.cif