Crystallography Open Database

Information card for entry 4031541

Preview

Coordinates	4031541.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H14
Calculated formula	C24 H14
SMILES	C#CC#CC12c3ccccc3C(c3ccccc13)c1ccccc21
Title of publication	Synthesis of Triptycene-Based Molecular Rotors for Langmuir-Blodgett Monolayers.
Authors of publication	Kaleta, Jiří; Kaletová, Eva; Císařová, Ivana; Teat, Simon J.; Michl, Josef
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	20
Pages of publication	10134 - 10150
a	11.6133 ± 0.0003 Å
b	12.2509 ± 0.0003 Å
c	12.4055 ± 0.0003 Å
α	85.569 ± 0.001°
β	76.759 ± 0.001°
γ	71.624 ± 0.001°
Cell volume	1630.42 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0556
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.109
Weighted residual factors for all reflections included in the refinement	0.1169
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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