Crystallography Open Database

Information card for entry 1548614

Preview

Coordinates	1548614.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H37.5 B I2 N O
Calculated formula	C33 H38 B I2 N O
SMILES	Ic1cc(I)c2ccc[n]3[B](Oc1c23)(c1ccc(cc1)CCCCCC)c1ccc(cc1)CCCCCC
Title of publication	Discrimination of saturated alkanes and relevant volatile compounds <i>via</i> the utilization of a conceptual fluorescent sensor array based on organoboron-containing polymers.
Authors of publication	Qi, Yanyu; Xu, Wenjun; Kang, Rui; Ding, Nannan; Wang, Yelei; He, Gang; Fang, Yu
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	7
Pages of publication	1892 - 1901
a	13.751 ± 0.005 Å
b	16.557 ± 0.006 Å
c	28.155 ± 0.01 Å
α	90°
β	93.121 ± 0.004°
γ	90°
Cell volume	6401 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0888
Residual factor for significantly intense reflections	0.0732
Weighted residual factors for significantly intense reflections	0.1701
Weighted residual factors for all reflections included in the refinement	0.1792
Goodness-of-fit parameter for all reflections included in the refinement	1.316
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
228791 (current)	2019-11-17	cif/ Updating files of 1548614 Original log message: Adding full bibliography for 1548614.cif.	1548614.cif
204880	2018-01-06	cif/ Adding structures of 1548614 via cif-deposit CGI script.	1548614.cif