Crystallography Open Database

Information card for entry 1547523

Preview

Coordinates	1547523.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H13 N5
Calculated formula	C19 H13 N5
SMILES	c12ccccc1cc1ccccc1c2n1cnc2c1ncnc2N
Title of publication	Unsolicited Photoexcited-State Pathways Relegate the Long-Lived Charge Separation in Self-Assembled Nucleobase‒Arene Conjugate
Authors of publication	Philip, Abbey M.; Kuriakose, Febin; Hariharan, Mahesh
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2017
Journal volume	121
Journal issue	42
Pages of publication	23259
a	17.907 ± 0.008 Å
b	7.805 ± 0.003 Å
c	25.346 ± 0.011 Å
α	90°
β	92.386 ± 0.009°
γ	90°
Cell volume	3539 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1304
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1442
Weighted residual factors for all reflections included in the refinement	0.1865
Goodness-of-fit parameter for all reflections included in the refinement	0.987
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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