Crystallography Open Database

Information card for entry 7127759

Preview

Coordinates	7127759.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H26 O2
Calculated formula	C31 H26 O2
SMILES	O/C(=C1\C(=CC(=C1)C(C)(C)C)C(=O)c1cc2c(cc1)cccc2)c1cc2c(cccc2)cc1
Title of publication	Synthesis of fulvene-containing boron complexes with aggregation-induced emission and mechanochromic luminescence.
Authors of publication	Yan, Cai-Xin; Lin, Qian-Qian; Li, Sha; Wu, Cheng-Juan; Li, Yan-An; Fan, Jian-Zhong; Ma, Jian-Ping; Geng, Yan; Dong, Yu-Bin
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	92
Pages of publication	14435 - 14438
a	9.6358 ± 0.0007 Å
b	10.2626 ± 0.0006 Å
c	12.5875 ± 0.0008 Å
α	75.48 ± 0.005°
β	73.81 ± 0.006°
γ	83.749 ± 0.006°
Cell volume	1156.19 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0631
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1294
Weighted residual factors for all reflections included in the refinement	0.1374
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
260473 (current)	2021-01-04	cif/ Adding structures of 7127758, 7127759, 7127760 via cif-deposit CGI script.	7127759.cif