Crystallography Open Database

Information card for entry 4029340

Preview

Coordinates	4029340.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H21 N O4
Calculated formula	C26 H21 N O4
SMILES	O=C1N(C(=O)[C@@H]2C3c4ccccc4C(c4ccccc34)[C@H]12)c1ccc(OC)c(OC)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	8.6359 ± 0.0003 Å
b	12.0457 ± 0.0005 Å
c	19.5543 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2034.15 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0427
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0992
Weighted residual factors for all reflections included in the refinement	0.1034
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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