Crystallography Open Database

Information card for entry 2108957

Preview

Coordinates	2108957.cif
Original IUCr paper	HTML

Structure parameters

Common name	<i>N</i>,<i>N</i>',<i>N</i>''-Tributyldiindolocarbazole
Chemical name	5,8,14-Tributyldiindolo[3,2-<i>b</i>;2',3'-<i>h</i>]carbazole
Formula	C36 H39 N3
Calculated formula	C36 H39 N3
SMILES	c12ccccc1n(c1c2cc2c(c1)c1c(n2CCCC)cc2c(c1)n(CCCC)c1c2cccc1)CCCC
Title of publication	Powder X-ray diffraction as a powerful tool to exploit in organic electronics: shedding light on the first <i>N</i>,<i>N</i>',<i>N</i>''-trialkyldiindolocarbazole
Authors of publication	Vilche, Anna; Bujaldón, Roger; Alcobé, Xavier; Velasco, Dolores; Puigjaner, Cristina
Journal of publication	Acta Crystallographica Section B
Year of publication	2022
Journal volume	78
Journal issue	2
Pages of publication	253 - 260
a	52.879 ± 0.0014 Å
b	52.879 ± 0.0014 Å
c	5.36308 ± 0.00013 Å
α	90°
β	90°
γ	120°
Cell volume	12987.1 ± 0.6 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	3
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor R(I) for significantly intense reflections	0.0354
Goodness-of-fit parameter for all reflections	4.0539
Method of determination	powder diffraction
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
274413 (current)	2022-04-07	cif/ hkl/ Adding structures of 2108957 via cif-deposit CGI script.	2108957.cif