Crystallography Open Database

Information card for entry 7125420

Preview

Coordinates	7125420.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H28 B10 O2
Calculated formula	C26 H28 B10 O2
SMILES	Oc1ccc(cc1)c1ccc(cc1)[C]1234[C]567(c8ccc(c9ccc(O)cc9)cc8)[BH]891[BH]1%102[BH]2%113[BH]345[BH]456[BH]678[BH]791[BH]1%102[BH]%1134[BH]5671
Title of publication	Film-based fluorescence sensing: a "chemical nose" for nicotine.
Authors of publication	Liu, Ke; Zhang, Jing; Xu, Ling; Liu, Jing; Ding, Liping; Liu, Taihong; Fang, Yu
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2019
Journal volume	55
Journal issue	84
Pages of publication	12679 - 12682
a	20.3497 ± 0.0007 Å
b	11.0447 ± 0.0003 Å
c	28.6138 ± 0.0009 Å
α	90°
β	110.692 ± 0.002°
γ	90°
Cell volume	6016.3 ± 0.3 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.29
Residual factor for significantly intense reflections	0.2351
Weighted residual factors for significantly intense reflections	0.5474
Weighted residual factors for all reflections included in the refinement	0.5766
Goodness-of-fit parameter for all reflections included in the refinement	2.211
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298703 (current)	2025-04-03	cif/7: Fixing Z values and formulae	7125420.cif
237865	2019-11-24	cif/ Adding structures of 7125418, 7125419, 7125420, 7125421 via cif-deposit CGI script.	7125420.cif