Crystallography Open Database

Information card for entry 7134243

Preview

Coordinates	7134243.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H20 Br2 F2
Calculated formula	C36 H20 Br2 F2
Title of publication	Heptene end-capped Thiele hydrocarbons with tunable configuration and emission and on-surface transformation <i>via</i> annulation.
Authors of publication	Shu, Yilin; Huang, Jianmin; Yang, Junfang; Shangguan, Zhichun; Ma, Junlong; Li, Cheng; Zhang, Guanxin; Peng, Qian; Zhang, Xi-Sha; Fan, Qitang; Wang, Bing; Zhang, Deqing
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2025
Journal volume	61
Journal issue	20
Pages of publication	3994 - 3997
a	21.3528 ± 0.0006 Å
b	5.3799 ± 0.0001 Å
c	25.3593 ± 0.0008 Å
α	90°
β	109.492 ± 0.003°
γ	90°
Cell volume	2746.21 ± 0.14 Å³
Cell temperature	170.01 ± 0.1 K
Ambient diffraction temperature	170.01 ± 0.1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0576
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.1135
Weighted residual factors for all reflections included in the refinement	0.1236
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
298774 (current)	2025-04-05	cif/ Updating files of 7134240, 7134241, 7134242, 7134243, 7134244, 7134245, 7134246 Original log message: Adding full bibliography for 7134240--7134246.cif.	7134243.cif
297624	2025-02-07	cif/ Adding structures of 7134240, 7134241, 7134242, 7134243, 7134244, 7134245, 7134246 via cif-deposit CGI script.	7134243.cif