Crystallography Open Database

Information card for entry 7226002

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Structure parameters

Formula	C37 H33 N3
Calculated formula	C37 H33 N3
SMILES	c12c3cccc1C(c1cc(cc4c1N2c1c(C4(C)C)cc(cc1C3(C)C)c1ccncc1)c1ccncc1)(C)C
Title of publication	N-Heterotriangulene chromophores with 4-pyridyl anchors for dye-sensitized solar cells
Authors of publication	Meinhardt, Ute; Lodermeyer, Fabian; Schaub, Tobias A.; Kunzmann, Andreas; Dral, Pavlo O.; Sale, Anna Chiara; Hampel, Frank; Guldi, Dirk M.; Costa, Ruben D.; Kivala, Milan
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	71
Pages of publication	67372
a	15.0018 ± 0.0006 Å
b	11.1825 ± 0.0004 Å
c	16.9177 ± 0.0007 Å
α	90°
β	110.262 ± 0.004°
γ	90°
Cell volume	2662.45 ± 0.19 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	3
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	0.0806
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1277
Weighted residual factors for all reflections included in the refinement	0.1517
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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.	7226002.cif
184581	2016-07-21	cif/ Adding structures of 7226002 via cif-deposit CGI script.	7226002.cif