Crystallography Open Database

Information card for entry 1513760

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Structure parameters

Formula	C41.5 H27 Cl N2
Calculated formula	C41.5 H27 Cl N2
SMILES	N(c1c2c(c(c3c1C1c4ccccc4C3c3ccccc13)C#N)C1c3c(C2c2c1cccc2)cccc3)c1ccccc1.ClCCl
Title of publication	Effects of iptycene scaffolds on the photoluminescence of N,N-dimethylaminobenzonitrile and its analogues.
Authors of publication	Tan, Wei Shyang; Prabhakar, Ch; Liu, Yi-Hung; Peng, Shie-Ming; Yang, Jye-Shane
Journal of publication	Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
Year of publication	2014
Journal volume	13
Journal issue	2
Pages of publication	211 - 223
a	11.7562 ± 0.0004 Å
b	16.1045 ± 0.0004 Å
c	17.9894 ± 0.0004 Å
α	91.242 ± 0.002°
β	100.219 ± 0.002°
γ	104.494 ± 0.003°
Cell volume	3237.37 ± 0.16 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.1474
Residual factor for significantly intense reflections	0.1122
Weighted residual factors for significantly intense reflections	0.3451
Weighted residual factors for all reflections included in the refinement	0.3657
Goodness-of-fit parameter for all reflections included in the refinement	2.337
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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