Crystallography Open Database

Information card for entry 4129567

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Coordinates	4129567.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H19 N O3
Calculated formula	C25 H19 N O3
SMILES	c1ccc2ccccc2c1c1ccc2c3c(cccc13)C(=O)N(C2=O)CCCO
Title of publication	Nonparallel Stacks of Donor and Acceptor Chromophores Evade Geminate Charge Recombination.
Authors of publication	Mallia, Ajith R.; Salini, P. S.; Hariharan, Mahesh
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	50
Pages of publication	15604 - 15607
a	4.8152 ± 0.0005 Å
b	13.5941 ± 0.0015 Å
c	14.9103 ± 0.0015 Å
α	106.19 ± 0.006°
β	95.651 ± 0.006°
γ	94.036 ± 0.006°
Cell volume	927.84 ± 0.17 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	0.0984
Residual factor for significantly intense reflections	0.0825
Weighted residual factors for significantly intense reflections	0.2635
Weighted residual factors for all reflections included in the refinement	0.2843
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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