Crystallography Open Database

Information card for entry 4021913

4021912 << 4021913 >> 4021914

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Coordinates	4021913.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22.5 H17 I3
Calculated formula	C22.5 H11 I3
SMILES	Ic1cc2c(cc1)C1c3ccc(I)cc3C2c2cc(I)ccc12.CCCCC
Title of publication	Synthesis and Structure of 2,6,14- and 2,7,14-Trisubstituted Triptycene Derivatives
Authors of publication	Chun Zhang; Chuan-Feng Chen
Journal of publication	Journal of Organic Chemistry
Year of publication	2006
Journal volume	71
Pages of publication	6626 - 6629
a	12.6019 ± 0.0015 Å
b	16.4583 ± 0.0019 Å
c	20.154 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4180.1 ± 0.9 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0648
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.101
Weighted residual factors for all reflections included in the refinement	0.1124
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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