Crystallography Open Database

Information card for entry 1556896

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Structure parameters

Chemical name	6,6'-[(3,3'-Di-<i>tert</i>-butyl-5,5'-dimethoxy-1,1'-biphenyl-2,2'-diyl)bis(oxy)]bis(dibenzo[<i>d</i>,<i>f</i>][1,3,2]dioxaphosphepine) benzene monosolvate
Formula	C52 H50 O8 P2
Calculated formula	C52 H50 O8 P2
SMILES	c1(c(cc(cc1c1cc(cc(c1OP1Oc2ccccc2c2ccccc2O1)C(C)(C)C)OC)OC)C(C)(C)C)OP1Oc2ccccc2c2ccccc2O1.c1ccccc1
Title of publication	6,6'-[(3,3'-Di-<i>tert</i>-butyl-5,5'-dimethoxy-1,1'-biphenyl-2,2'-diyl)bis(oxy)]bis(dibenzo[<i>d</i>,<i>f</i>][1,3,2]dioxaphosphepine) benzene monosolvate
Authors of publication	Leidecker, Benedict N.; Kubis, Christoph; Spannenberg, Anke; Franke, Robert; Börner, Armin
Journal of publication	IUCrData
Year of publication	2019
Journal volume	4
Journal issue	12
Pages of publication	x191636
a	25.1072 ± 0.0005 Å
b	8.8634 ± 0.0002 Å
c	21.3401 ± 0.0004 Å
α	90°
β	112.444 ± 0.0012°
γ	90°
Cell volume	4389.2 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0619
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0946
Weighted residual factors for all reflections included in the refinement	0.1066
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1556896.cif 1556896.hkl
246424	2020-01-01	cif/ hkl/ Adding structures of 1556896 via cif-deposit CGI script.	1556896.cif 1556896.hkl