Crystallography Open Database

Information card for entry 1572336

Preview

Coordinates	1572336.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H11 Br O4
Calculated formula	C16 H11 Br O4
SMILES	Brc1cc(c(c(c1)C=O)c1ccc(cc1)C(=O)OC)C=O
Title of publication	Enhancing structural control in covalent organic frameworks through steric interaction-driven linker design.
Authors of publication	Winter, Alena; Hamdi, Farzad; Eichhöfer, Andreas; Saalwächter, Kay; Kastritis, Panagiotis L.; Haase, Frederik
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	35
Pages of publication	14449 - 14457
a	14.3243 ± 0.001 Å
b	11.4688 ± 0.0007 Å
c	8.7762 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1441.78 ± 0.19 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0485
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.102
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34143 Å
Diffraction radiation type	GaKα
Diffraction radiation X-ray symbol	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
295199 (current)	2024-10-06	cif/ Updating files of 1572336, 1572337 Original log message: Adding full bibliography for 1572336--1572337.cif.	1572336.cif
294100	2024-08-14	cif/ Adding structures of 1572336, 1572337 via cif-deposit CGI script.	1572336.cif