Crystallography Open Database

Information card for entry 7061370

Preview

Coordinates	7061370.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H30 B N O6 S2
Calculated formula	C26 H30 B N O6 S2
SMILES	S(=O)(=O)(N(S(=O)(=O)c1ccc(C)cc1)c1ccc(cc1)B1OC(C)(C)C(O1)(C)C)c1ccc(C)cc1
Title of publication	Meso bromination and derivatization of synthetic bacteriochlorins
Authors of publication	Jing, Haoyu; Liu, Sijia; Jiang, Jianbing; Tran, Vy-Phuong; Rong, Jie; Wang, Pengzhi; Lindsey, Jonathan S.
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	12
Pages of publication	5556 - 5572
a	13.1157 ± 0.0003 Å
b	13.2742 ± 0.0004 Å
c	29.9769 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	5219 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0741
Residual factor for significantly intense reflections	0.0692
Weighted residual factors for significantly intense reflections	0.1753
Weighted residual factors for all reflections included in the refinement	0.1782
Goodness-of-fit parameter for all reflections included in the refinement	1.214
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301442 (current)	2025-08-04	Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	7061370.cif
273544	2022-03-09	cif/ Adding structures of 7061368, 7061369, 7061370, 7061371 via cif-deposit CGI script.	7061370.cif