Crystallography Open Database

Information card for entry 7218445

Preview

Coordinates	7218445.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H23 B F2 N2 O3
Calculated formula	C28 H23 B F2 N2 O3
SMILES	c12cc3c(c4c(CC3)cc(cc4)OC)n1[B]([n]1c(=C2C=O)cc2c1c1c(CC2)cc(OC)cc1)(F)F
Title of publication	A turn-on NIR fluorescent probe for the detection of homocysteine over cysteine
Authors of publication	Zhang, Jian; Jiang, Xin-Dong; Shao, Xiangmin; Zhao, Jiuli; Su, Yanjun; Xi, Dongmei; Yu, Haifeng; Yue, Shuai; Xiao, Lin-jiu; Zhao, Weili
Journal of publication	RSC Adv.
Year of publication	2014
a	7.704 ± 0.002 Å
b	12.3376 ± 0.0002 Å
c	13.3334 ± 0.0005 Å
α	63.617 ± 0.003°
β	81.76 ± 0.003°
γ	88.163 ± 0.003°
Cell volume	1122.9 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0692
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1301
Weighted residual factors for all reflections included in the refinement	0.1506
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
180515 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/84.	7218445.cif
125316	2014-10-14	cif/ Adding structures of 7218445 via cif-deposit CGI script.	7218445.cif