Crystallography Open Database

Information card for entry 4025812

Preview

Coordinates	4025812.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H54 N2 O4
Calculated formula	C38 H54 N2 O4
SMILES	C1(=O)c2c3c(C(=O)N1CCCCCCCCCCCC)ccc1C(=O)N(C(=O)c(c31)cc2)CCCCCCCCCCCC
Title of publication	A Systematic Study of Thermochromic Aromatic Donor-Acceptor Materials
Authors of publication	Paul M. Alvey; Joseph J. Reczek; Vincent Lynch; Brent L. Iverson
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	7682 - 7690
a	4.6101 ± 0.0011 Å
b	6.59 ± 0.0015 Å
c	27.733 ± 0.007 Å
α	93.316 ± 0.009°
β	94.533 ± 0.008°
γ	104.598 ± 0.0014°
Cell volume	810.1 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0643
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1534
Weighted residual factors for all reflections included in the refinement	0.1626
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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