Crystallography Open Database

Information card for entry 1542981

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Structure parameters

Chemical name	2,7,10,13-Tetra-<i>tert</i>-butyl-<i>N</i>-phenylacenaphtho[1,2-<i>j</i>]fluoranthene-4,5-dicarboximide
Formula	C50 H49 N O2
Calculated formula	C50 H49 N O2
SMILES	O=C1N(C(=O)c2c1c1c3cc(cc4c3c(cc(C(C)(C)C)c4)c1c1c3cc(cc4c3c(cc(c4)C(C)(C)C)c21)C(C)(C)C)C(C)(C)C)c1ccccc1
Title of publication	2,7,10,13-Tetra-<i>tert</i>-butyl-<i>N</i>-phenylacenaphtho[1,2-<i>j</i>]fluoranthene-4,5-dicarboximide
Authors of publication	Ozoe, Hiroaki; Kitamura, Chitoshi; Nishida, Jun-ichi; Kawase, Takeshi
Journal of publication	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	3
Pages of publication	x160473
a	19.155 ± 0.003 Å
b	10.5762 ± 0.0014 Å
c	19.495 ± 0.003 Å
α	90°
β	92.382 ± 0.003°
γ	90°
Cell volume	3946 ± 1 Å³
Cell temperature	223 K
Ambient diffraction temperature	223 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	0.1644
Residual factor for significantly intense reflections	0.0766
Weighted residual factors for significantly intense reflections	0.1814
Weighted residual factors for all reflections included in the refinement	0.2433
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181861 (current)	2016-04-06	hkl/ (antanas@echidna.ibt.lt) Adding IUCr specific svn headers to multiple entries in range 1.	1542981.cif 1542981.hkl
180633	2016-03-31	cif/ hkl/ Adding structures of 1542981 via cif-deposit CGI script.	1542981.cif 1542981.hkl