Crystallography Open Database

Information card for entry 1553405

Preview

Coordinates	1553405.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H29 Cl N2 O7
Calculated formula	C27 H29 Cl N2 O7
SMILES	c1(c(cc2c(c3cc(c(cc3[o+]c2c1)NCC)C)c1c(cccc1)C(=O)OC)C)NCC.Cl(=O)(=O)(=O)[O-]
Title of publication	Rationalizing the suitability of rhodamines as chromophores in dye-sensitized solar cells: a systematic molecular design study
Authors of publication	Pepe, Giulio; Cole, Jacqueline M.; Waddell, Paul G.; Perry, James I.
Journal of publication	Molecular Systems Design & Engineering
Year of publication	2016
Journal volume	1
Journal issue	4
Pages of publication	416
a	9.494 ± 0.005 Å
b	11.509 ± 0.006 Å
c	11.755 ± 0.006 Å
α	98.007 ± 0.006°
β	99.366 ± 0.01°
γ	94.805 ± 0.007°
Cell volume	1247.5 ± 1.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0781
Residual factor for significantly intense reflections	0.0661
Weighted residual factors for all reflections included in the refinement	0.1888
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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