Crystallography Open Database

Information card for entry 7242258

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Structure parameters

Formula	C27 H39 N3 O9
Calculated formula	C27 H39 N3 O9
SMILES	O=C(NCC(=O)OC(C)(C)C)c1cc(cc(c1)C(=O)NCC(=O)OC(C)(C)C)C(=O)NCC(=O)OC(C)(C)C
Title of publication	Experimental and computational diagnosis of the fluxional nature of a benzene-1,3,5-tricarboxamide-based hydrogen-bonded dimer
Authors of publication	Raynal, Matthieu; Li, Yan; Troufflard, Claire; Przybylski, Cédric; Gontard, Geoffrey; Maistriaux, Thomas; Idé, Julien; Lazzaroni, Roberto; Bouteiller, Laurent; Brocorens, Patrick
Journal of publication	Physical Chemistry Chemical Physics
Year of publication	2021
a	13.6976 ± 0.0002 Å
b	15.5866 ± 0.0003 Å
c	28.4803 ± 0.0005 Å
α	90°
β	91.167 ± 0.001°
γ	90°
Cell volume	6079.25 ± 0.18 Å³
Cell temperature	170 ± 1 K
Ambient diffraction temperature	170 ± 1 K
Number of distinct elements	4
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	0.0632
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.1488
Weighted residual factors for all reflections included in the refinement	0.1565
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7242258.cif
261909	2021-02-12	cif/ Adding structures of 7242258, 7242259 via cif-deposit CGI script.	7242258.cif