Crystallography Open Database

Information card for entry 1544792

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Structure parameters

Chemical name	1,4-Bis{5-[bis(propan-2-yloxy)phosphoryl]thiophen-2-yl}-2,5-dipropoxybenzene
Formula	C32 H48 O8 P2 S2
Calculated formula	C32 H48 O8 P2 S2
SMILES	s1c(c2cc(OCCC)c(cc2OCCC)c2sc(P(=O)(OC(C)C)OC(C)C)cc2)ccc1P(OC(C)C)(OC(C)C)=O
Title of publication	1,4-Bis{5-[bis(propan-2-yloxy)phosphoryl]thiophen-2-yl}-2,5-dipropoxybenzene
Authors of publication	Detert, Heiner; Schollmeyer, Dieter
Journal of publication	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	12
Pages of publication	x161963
a	13.6507 ± 0.0008 Å
b	18.8828 ± 0.0011 Å
c	14.5033 ± 0.0008 Å
α	90°
β	103.279 ± 0.005°
γ	90°
Cell volume	3638.5 ± 0.4 Å³
Cell temperature	248 ± 2 K
Ambient diffraction temperature	248 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2121
Residual factor for significantly intense reflections	0.0914
Weighted residual factors for significantly intense reflections	0.2383
Weighted residual factors for all reflections included in the refinement	0.3037
Goodness-of-fit parameter for all reflections included in the refinement	0.949
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
189170 (current)	2016-12-17	cif/ hkl/ Adding structures of 1544792 via cif-deposit CGI script.	1544792.cif 1544792.hkl