Crystallography Open Database

Information card for entry 7061369

Preview

Coordinates	7061369.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TS-16
Formula	C34 H42 N4 O4
Calculated formula	C34 H42 N4 O4
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	6.9814 ± 0.0003 Å
b	9.721 ± 0.0005 Å
c	11.6464 ± 0.0005 Å
α	75.978 ± 0.003°
β	85.771 ± 0.002°
γ	75.899 ± 0.003°
Cell volume	743.65 ± 0.06 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0635
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1093
Weighted residual factors for all reflections included in the refinement	0.1202
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
301442 (current)	2025-08-04	Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	7061369.cif
273544	2022-03-09	cif/ Adding structures of 7061368, 7061369, 7061370, 7061371 via cif-deposit CGI script.	7061369.cif