Crystallography Open Database

Information card for entry 4029346

Preview

Coordinates	4029346.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H19 N O4
Calculated formula	C28 H19 N O4
SMILES	O=C1N(C(=O)[C@@H]2C3c4ccccc4C(c4ccccc34)[C@H]12)c1ccc2c(oc(=O)cc2C)c1
Title of publication	Photoactivatable Anthracenes.
Authors of publication	Thapaliya, Ek Raj; Captain, Burjor; Raymo, Françisco M
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	9
Pages of publication	3973 - 3981
a	8.1852 ± 0.0004 Å
b	8.4437 ± 0.0004 Å
c	16.921 ± 0.0009 Å
α	97.887 ± 0.001°
β	93.333 ± 0.001°
γ	111.291 ± 0.001°
Cell volume	1071.93 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0479
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0929
Weighted residual factors for all reflections included in the refinement	0.1005
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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