Crystallography Open Database

Information card for entry 7701225

Preview

Coordinates	7701225.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(3,3??,5,5??-Tetramethoxycarbonyl-1,1?:3?,1??-terphen-2?-yl)dimethylphosphane oxide 1.5-ethanol solvate
Formula	C31 H36 O10.5 P
Calculated formula	C31 H36 O10.5 P
Title of publication	A new set of metal-organic frameworks synthesised from diisophthalate-based, 2'-phosphorus-substituted m-terphenyl linker molecules.
Authors of publication	Stein, Timo; Hoffmann, Frank; Fröba, Michael
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	40
Pages of publication	15127 - 15135
a	10.5051 ± 0.0002 Å
b	12.1756 ± 0.0002 Å
c	12.9793 ± 0.0003 Å
α	66.318 ± 0.001°
β	88.311 ± 0.001°
γ	82.681 ± 0.001°
Cell volume	1507.51 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0425
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.1043
Weighted residual factors for all reflections included in the refinement	0.1081
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
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
224262 (current)	2019-11-08	cif/ Updating files of 7701221, 7701222, 7701223, 7701224, 7701225, 7701226, 7701227, 7701228, 7701229, 7701230, 7701231, 7701232 Original log message: Adding full bibliography for 7701221--7701232.cif.	7701225.cif
218840	2019-09-25	cif/ Adding structures of 7701221, 7701222, 7701223, 7701224, 7701225, 7701226, 7701227, 7701228, 7701229, 7701230, 7701231, 7701232 via cif-deposit CGI script.	7701225.cif