Crystallography Open Database

Information card for entry 4025814

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Coordinates	4025814.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H70 N2 O6
Calculated formula	C52 H70 N2 O6
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	8.1677 ± 0.0015 Å
b	14.211 ± 0.003 Å
c	20.027 ± 0.004 Å
α	87 ± 0.006°
β	88.742 ± 0.005°
γ	86.499 ± 0.006°
Cell volume	2316.6 ± 0.8 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	0.2442
Residual factor for significantly intense reflections	0.1347
Weighted residual factors for significantly intense reflections	0.2653
Weighted residual factors for all reflections included in the refinement	0.285
Goodness-of-fit parameter for all reflections included in the refinement	1.701
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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