Crystallography Open Database

Information card for entry 7061371

Preview

Coordinates	7061371.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	EtEs
Formula	C35 H44 N4 O5
Calculated formula	C35 H44 N4 O5
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	13.9883 ± 0.0003 Å
b	11.3135 ± 0.0003 Å
c	20.501 ± 0.0005 Å
α	90°
β	92.528 ± 0.001°
γ	90°
Cell volume	3241.26 ± 0.14 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0692
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1173
Weighted residual factors for all reflections included in the refinement	0.1296
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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)	7061371.cif
273544	2022-03-09	cif/ Adding structures of 7061368, 7061369, 7061370, 7061371 via cif-deposit CGI script.	7061371.cif