Crystallography Open Database

Information card for entry 4021416

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Coordinates	4021416.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H62 N4 O6
Calculated formula	C40 H60 N4 O6
Title of publication	Chromogenic Oxazines for Cyanide Detection
Authors of publication	Massimiliano Tomasulo; Salvatore Sortino; Andrew J. P. White; Françisco M. Raymo
Journal of publication	Journal of Organic Chemistry
Year of publication	2006
Journal volume	71
Pages of publication	744 - 753
a	9.5783 ± 0.0009 Å
b	25.749 ± 0.003 Å
c	16.5586 ± 0.0017 Å
α	90°
β	96.163 ± 0.008°
γ	90°
Cell volume	4060.3 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.1506
Residual factor for significantly intense reflections	0.1029
Weighted residual factors for significantly intense reflections	0.1589
Weighted residual factors for all reflections included in the refinement	0.1791
Goodness-of-fit parameter for all reflections included in the refinement	1.282
Diffraction radiation wavelength	1.54248 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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