Crystallography Open Database

Information card for entry 7245849

Preview

Coordinates	7245849.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H33 Br3 O3
Calculated formula	C33 H33 Br3 O3
Title of publication	Supramolecular patterns in the crystal structures of 1,3,5-trisubstituted 2,4,6-triethylbenzenes bearing halogenophenoxy groups
Authors of publication	Ebersbach, Ben; Seichter, Wilhelm; Schwarzer, Anke; Mazik, Monika
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	1
Pages of publication	137 - 153
a	9.2418 ± 0.0013 Å
b	11.9961 ± 0.0014 Å
c	14.365 ± 0.0019 Å
α	87.506 ± 0.01°
β	79.734 ± 0.011°
γ	75.312 ± 0.01°
Cell volume	1515.9 ± 0.4 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 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	0.0834
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.1041
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
281405 (current)	2023-03-04	cif/ Updating files of 7245849, 7245850, 7245851, 7245852, 7245853, 7245854, 7245855 Original log message: Adding full bibliography for 7245849--7245855.cif.	7245849.cif
279368	2022-11-18	cif/ Adding structures of 7245849, 7245850, 7245851, 7245852, 7245853, 7245854, 7245855 via cif-deposit CGI script.	7245849.cif