Crystallography Open Database

Information card for entry 7228380

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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) tris(5-methoxyindoline-2,3-dione
Formula	C44 H42 N4 O9
Calculated formula	C44 H42 N4 O9
SMILES	O=C1N(Cc2c(c(c(c(c2CC)CN2C(=O)C(=O)c3cc(OC)ccc23)CC)CN2C(=O)C(=O)c3cc(OC)ccc23)CC)c2c(C1=O)cc(OC)cc2.C(#N)C
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	14.4301 ± 0.0004 Å
b	13.512 ± 0.0005 Å
c	19.5432 ± 0.0007 Å
α	90°
β	99.6261 ± 0.0019°
γ	90°
Cell volume	3756.9 ± 0.2 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	0.0771
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1594
Weighted residual factors for all reflections included in the refinement	0.1693
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	7228380.cif
197186	2017-06-03	cif/ Adding structures of 7228373, 7228374, 7228375, 7228376, 7228377, 7228378, 7228379, 7228380 via cif-deposit CGI script.	7228380.cif