Crystallography Open Database

Information card for entry 4507763

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Structure parameters

Formula	C77 H154 N11 O19 P3
Calculated formula	C77 H154 N11 O19 P3
SMILES	P(=O)([O-])(O)O.O=C(NCC)Nc1ccccc1NC(=O)Nc1ccc(NC(=O)Nc2ccccc2NC(=O)NCC)cc1.P(=O)([O-])(O)O.P(=O)([O-])(O)O.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.O.O.O=C(C)C
Title of publication	Dihydrogen Phosphate Clusters: Trapping H2PO4–Tetramers and Hexamers in Urea-Functionalized Molecular Crystals
Authors of publication	Rajbanshi, Arbin; Wan, Shun; Custelcean, Radu
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	5
Pages of publication	2233
a	14.0158 ± 0.0012 Å
b	17.1001 ± 0.0015 Å
c	22.014 ± 0.002 Å
α	79.749 ± 0.002°
β	89.457 ± 0.002°
γ	66.057 ± 0.002°
Cell volume	4733.6 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.068
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1478
Weighted residual factors for all reflections included in the refinement	0.159
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4507763.cif
179613	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 4/50/77.	4507763.cif
85674	2013-05-07	cif/ Adding structures of 4507763, 4507764, 4507765 via cif-deposit CGI script.	4507763.cif