Crystallography Open Database

Information card for entry 4038078

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Structure parameters

Formula	C22 H15 N3
Calculated formula	C22 H15 N3
SMILES	n1(c2c([nH]c3c2cccc3)c2[nH]c3c(c12)cccc3)c1ccccc1
Title of publication	Serendipitous Formation of Semiconducting Semi-Nindigo Indigoid by the Degradation of Diindolopyrrole.
Authors of publication	Yee, Nathan; Dadvand, Afshin; Perepichka, Dmitrii F.
Journal of publication	The Journal of organic chemistry
Year of publication	2020
Journal volume	85
Journal issue	7
Pages of publication	5073 - 5077
a	11.4534 ± 0.0006 Å
b	27.6502 ± 0.0015 Å
c	9.7523 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3088.4 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0663
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1256
Weighted residual factors for all reflections included in the refinement	0.1328
Goodness-of-fit parameter for all reflections included in the refinement	1.107
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4038078.cif
250111	2020-04-04	cif/ Updating files of 4038078 Original log message: Adding full bibliography for 4038078.cif.	4038078.cif
249590	2020-03-21	cif/ Adding structures of 4038078 via cif-deposit CGI script.	4038078.cif