Crystallography Open Database

Information card for entry 1543062

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Structure parameters

Chemical name	<i>N</i>^4^,<i>N</i>^5^,<i>N</i>^9^,<i>N</i>^10^-Tetrakis(2,6-diisopropylphenyl)pyrene-4,5,9,10-tetraimine
Formula	C64 H74 N4
Calculated formula	C64 H74 N4
SMILES	C1(C(c2cccc3C(C(c4cccc1c4c23)=Nc1c(cccc1C(C)C)C(C)C)=Nc1c(cccc1C(C)C)C(C)C)=Nc1c(cccc1C(C)C)C(C)C)=Nc1c(cccc1C(C)C)C(C)C
Title of publication	(4<i>Z</i>,5<i>E</i>,9<i>E</i>,10<i>Z</i>)-<i>N</i>^4^,<i>N</i>^5^,<i>N</i>^9^,<i>N</i>^10^-Tetrakis(2,6-diisopropylphenyl)pyrene-4,5,9,10-tetraimine
Authors of publication	Williams, Owen M.; Cowley, Alan H.
Journal of publication	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	4
Pages of publication	x160484
a	14.527 ± 0.004 Å
b	10.721 ± 0.003 Å
c	36.004 ± 0.01 Å
α	90°
β	97.459 ± 0.003°
γ	90°
Cell volume	5560 ± 3 Å³
Cell temperature	223.15 K
Ambient diffraction temperature	223.15 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0867
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.1556
Weighted residual factors for all reflections included in the refinement	0.1745
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181997 (current)	2016-04-09	cif/ hkl/ Adding structures of 1543062 via cif-deposit CGI script.	1543062.cif 1543062.hkl