Crystallography Open Database

Information card for entry 7228375

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Structure parameters

Common name	1,1',1''-(2,4,6-trimethylbenzene-1,3,5-triyl)tris(methylene) triindoline-2,3-dione
Chemical name	1,1',1''-(2,4,6-trimethylbenzene-1,3,5-triyl)tris(methylene) triindoline-2,3-dione
Formula	C36 H27 N3 O6
Calculated formula	C36 H27 N3 O6
SMILES	N1(Cc2c(c(c(c(c2C)CN2C(=O)C(=O)c3ccccc23)C)CN2C(=O)C(=O)c3ccccc23)C)C(=O)C(=O)c2ccccc12
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	14.9001 ± 0.0007 Å
b	10.1802 ± 0.0004 Å
c	18.3499 ± 0.0007 Å
α	90°
β	93.884 ± 0.003°
γ	90°
Cell volume	2777 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0717
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1091
Weighted residual factors for all reflections included in the refinement	0.1233
Goodness-of-fit parameter for all reflections included in the refinement	1.14
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.	7228375.cif
197186	2017-06-03	cif/ Adding structures of 7228373, 7228374, 7228375, 7228376, 7228377, 7228378, 7228379, 7228380 via cif-deposit CGI script.	7228375.cif