Crystallography Open Database

Information card for entry 7229061

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Structure parameters

Formula	C10 H39 N13 O14 P2
Calculated formula	C10 H39 N13 O14 P2
SMILES	P(=O)([O-])([O-])C(P(=O)([O-])O)(O)CCC[NH3+].O.O.O.O.O.O.O.Nc1[nH+]c(N)nc(N)n1.Nc1nc(N)nc(N)[nH+]1
Title of publication	Recurrent supramolecular scenarios within complex 3-D hydrogen bond networks derived from organic ammonium salts of (4-amino-1-hydroxybutylidine)-1,1-bisphosphonic acid.
Authors of publication	Forsyth, Craig M.; Deacon, Glen B.; Junk, Peter Courtney; Greenhill, Neil B.
Journal of publication	CrystEngComm
Year of publication	2017
a	16.4593 ± 0.0003 Å
b	12.5327 ± 0.0003 Å
c	12.4717 ± 0.0003 Å
α	90°
β	91.612 ± 0.002°
γ	90°
Cell volume	2571.64 ± 0.1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0383
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0752
Weighted residual factors for all reflections included in the refinement	0.0805
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7229061.cif
200192	2017-09-06	cif/ Adding structures of 7229058, 7229059, 7229060, 7229061, 7229062, 7229063, 7229064, 7229065, 7229066 via cif-deposit CGI script.	7229061.cif