Crystallography Open Database

Information card for entry 4135614

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Structure parameters

Formula	C27 H33 O12 P3
Calculated formula	C27 H33 O12 P3
SMILES	c1(cc(cc(c1)c1ccc(cc1)P(=O)(O)O)c1ccc(cc1)P(=O)(O)O)c1ccc(cc1)P(=O)(O)O.CO.CO.CO
Title of publication	Multifunctionality in an Ion-Exchanged Porous Metal-Organic Framework.
Authors of publication	Vilela, Sérgio M F; Navarro, Jorge A. R.; Barbosa, Paula; Mendes, Ricardo F.; Pérez-Sánchez, Germán; Nowell, Harriott; Ananias, Duarte; Figueiredo, Filipe; Gomes, José R B; Tomé, João P C; Paz, Filipe A Almeida
Journal of publication	Journal of the American Chemical Society
Year of publication	2021
Journal volume	143
Journal issue	3
Pages of publication	1365 - 1376
a	16.1261 ± 0.0008 Å
b	24.9525 ± 0.0013 Å
c	7.565 ± 0.0004 Å
α	90°
β	104.358 ± 0.003°
γ	90°
Cell volume	2949 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0509
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0796
Weighted residual factors for all reflections included in the refinement	0.085
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4135614.cif
261479	2021-02-04	cif/ Adding structures of 4135614 via cif-deposit CGI script.	4135614.cif