Crystallography Open Database

Information card for entry 7060817

Preview

Coordinates	7060817.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	DC-005
Formula	C22 H30 Br N2 O7.5 S
Calculated formula	C22 H30 Br N2 O7.5 S
Title of publication	Synthesis of model bacteriochlorophylls containing substituents of native rings A, C and E
Authors of publication	Chung, Duy T. M.; Tran, Phuong Vy; Chau Nguyen, Khiem; Wang, Pengzhi; Lindsey, Jonathan S.
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	30
Pages of publication	13302 - 13316
a	36.3995 ± 0.0013 Å
b	6.3576 ± 0.0002 Å
c	25.06 ± 0.0009 Å
α	90°
β	123.64 ± 0.001°
γ	90°
Cell volume	4828.1 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0234
Residual factor for significantly intense reflections	0.0232
Weighted residual factors for significantly intense reflections	0.0609
Weighted residual factors for all reflections included in the refinement	0.061
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7060817.html