Crystallography Open Database

Information card for entry 1556815

Preview

Coordinates	1556815.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,4,-dichloro-9,10-dimethylotriptycene
Chemical name	1,4,-dichloro-9,10-dimethylotriptycene
Formula	C22 H16 Cl2
Calculated formula	C22 H16 Cl2
SMILES	Clc1c2c(c(Cl)cc1)C1(c3c(C2(c2c1cccc2)C)cccc3)C
Title of publication	Yes, one can obtain better quality structures from routine X-ray data collection.
Authors of publication	Sanjuan-Szklarz, W Fabiola; Hoser, Anna A.; Gutmann, Matthias; Madsen, Anders Østergaard; Woźniak, Krzysztof
Journal of publication	IUCrJ
Year of publication	2016
Journal volume	3
Journal issue	Pt 1
Pages of publication	61 - 70
a	13.589 ± 0.003 Å
b	8.0415 ± 0.0016 Å
c	14.943 ± 0.003 Å
α	90°
β	93.998 ± 0.013°
γ	90°
Cell volume	1628.9 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0724
Residual factor for significantly intense reflections	0.0724
Weighted residual factors for significantly intense reflections	0.1923
Weighted residual factors for all reflections included in the refinement	0.1923
Goodness-of-fit parameter for all reflections	2.62
Goodness-of-fit parameter for all reflections included in the refinement	1.56
Diffraction radiation probe	neutron
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
246060 (current)	2019-12-26	cif/ Adding structures of 1556808, 1556809, 1556810, 1556811, 1556812, 1556813, 1556814, 1556815, 1556816, 1556817, 1556818, 1556819, 1556820, 1556821, 1556822, 1556823, 1556824, 1556825, 1556826, 1556827, 1556828 via cif-deposit CGI script.	1556815.cif