Crystallography Open Database

Information card for entry 7228378

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Structure parameters

Common name	1,1',1''-(2,4,6-triethylbenzene-1,3,5-triyl)tris(methylene) triindoline-2,3-dione
Chemical name	1,1',1''-(2,4,6-triethylbenzene-1,3,5-triyl)tris(methylene) triindoline-2,3-dione
Formula	C44 H42 N4 O6
Calculated formula	C44 H42 N4 O6
SMILES	N1(Cc2c(c(c(c(c2CC)CN2C(=O)C(=O)c3cc(ccc23)C)CC)CN2C(=O)C(=O)c3cc(ccc23)C)CC)C(=O)C(=O)c2cc(ccc12)C.N#CC
Title of publication	Conformations of benzene-based tripodal isatin-bearing compounds in the crystalline state
Authors of publication	Mazik, Monika; Schulze, Mathias M.; Schwarzer, Anke
Journal of publication	CrystEngComm
Year of publication	2017
a	18.9687 ± 0.0005 Å
b	8.5086 ± 0.0002 Å
c	24.479 ± 0.0006 Å
α	90°
β	112.71 ± 0.0009°
γ	90°
Cell volume	3644.53 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0569
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1288
Weighted residual factors for all reflections included in the refinement	0.1327
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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.	7228378.cif
197186	2017-06-03	cif/ Adding structures of 7228373, 7228374, 7228375, 7228376, 7228377, 7228378, 7228379, 7228380 via cif-deposit CGI script.	7228378.cif