Crystallography Open Database

Information card for entry 7062486

Preview

Coordinates	7062486.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H22 B N3 O2
Calculated formula	C30 H22 B N3 O2
SMILES	c1(ccccc1)[B]1(c2ccccc2)[n]2c(c3c4c(c5c(cccc5)n14)cc(C(=O)OC)n3)cccc2
Title of publication	Synthesis of dual state emissive β-carboline boron complexes
Authors of publication	Dutta, Kartik; Agrawal, Richa; Wadawale, A. P.; Gamre, Sunita; Mula, Soumyaditya
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	24
Pages of publication	11371 - 11375
a	16.0809 ± 0.0002 Å
b	9.8433 ± 0.0001 Å
c	31.2561 ± 0.0003 Å
α	90°
β	104.955 ± 0.001°
γ	90°
Cell volume	4779.92 ± 0.09 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0824
Residual factor for significantly intense reflections	0.0645
Weighted residual factors for significantly intense reflections	0.2004
Weighted residual factors for all reflections included in the refinement	0.2299
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
284927 (current)	2023-07-05	cif/ Updating files of 7062486 Original log message: Adding full bibliography for 7062486.cif.	7062486.cif
283845	2023-05-18	cif/ Adding structures of 7062486 via cif-deposit CGI script.	7062486.cif