Crystallography Open Database

Information card for entry 1545664

Preview

Coordinates	1545664.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H23 B N2 O
Calculated formula	C24 H23 B N2 O
SMILES	[B]12(C)n3c(c4ccccc4O2)c2ccccc2c3C=c2c(C)c(c(C)[n]12)CC
Title of publication	Sterically Protected N2O-Type Benzopyrromethene Boron Complexes from Boronic Acids with Intense Red/Near-Infrared Fluorescence.
Authors of publication	Chen, Na; Zhang, Wenjie; Chen, Shun; Wu, Qinghua; Yu, Changjiang; Wei, Yun; Xu, Yuekang; Hao, Erhong; Jiao, Lijuan
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	8
Pages of publication	2026 - 2029
a	8.875 ± 0.007 Å
b	10.93 ± 0.008 Å
c	11.258 ± 0.009 Å
α	112.189 ± 0.009°
β	98.039 ± 0.009°
γ	93.399 ± 0.009°
Cell volume	993.7 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0922
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.1625
Weighted residual factors for all reflections included in the refinement	0.1814
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
196174 (current)	2017-05-05	cif/ Updating files of 1545664 Original log message: Adding full bibliography for 1545664.cif.	1545664.cif
194643	2017-04-01	cif/ Adding structures of 1545664 via cif-deposit CGI script.	1545664.cif