Crystallography Open Database

Information card for entry 7229329

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Structure parameters

Formula	C32 H21 N7 O7
Calculated formula	C32 H21 N7 O7
SMILES	Oc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O.N(=C\c1c2c3c4c(cc2)cccc4ccc3cc1)/Nc1ccc(cc1)C#N.N#CC
Title of publication	How explosive TNP interacts with small tritopic receptor: a combined crystallographic and thermodynamic approach
Authors of publication	Ghosh, Pritam; Paul, Suparnal; Banerjee, Priyabrata
Journal of publication	CrystEngComm
Year of publication	2017
a	7.0879 ± 0.0006 Å
b	8.6017 ± 0.0007 Å
c	23.632 ± 0.002 Å
α	82.192 ± 0.006°
β	85.543 ± 0.006°
γ	81.563 ± 0.006°
Cell volume	1409.5 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1703
Residual factor for significantly intense reflections	0.062
Weighted residual factors for significantly intense reflections	0.1571
Weighted residual factors for all reflections included in the refinement	0.2227
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
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.	7229329.cif
202012	2017-10-14	cif/ Adding structures of 7229328, 7229329 via cif-deposit CGI script.	7229329.cif