Crystallography Open Database

Information card for entry 4022400

Preview

Coordinates	4022400.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24.5 H31 N2 O4.5
Calculated formula	C20 H19.85 N2 O4
Title of publication	Digital Processing with a Three-State Molecular Switch
Authors of publication	Françisco M. Raymo; Silvia Giordani; Andrew J. P. White; David J. Williams
Journal of publication	Journal of Organic Chemistry
Year of publication	2003
Journal volume	68
Pages of publication	4158 - 4169
a	11.3788 ± 0.0004 Å
b	14.1391 ± 0.0006 Å
c	28.7671 ± 0.0014 Å
α	90°
β	93.657 ± 0.006°
γ	90°
Cell volume	4618.8 ± 0.3 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.075
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for all reflections	0.1512
Weighted residual factors for significantly intense reflections	0.1384
Goodness-of-fit parameter for all reflections	1.007
Goodness-of-fit parameter for significantly intense reflections	1.134
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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