Crystallography Open Database

Information card for entry 7241512

Preview

Coordinates	7241512.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H39 Br0.74 Cl1.26 N5 O6
Calculated formula	C21 H39 Br0.738 Cl1.262 N5 O6
Title of publication	A different approach: highly encapsulating macrocycles being used as organic tectons in the building of CPs
Authors of publication	Esteban-Muriel, Agustín; Laglera-Gándara, Carlos J.; Mato-Iglesias, Marta; Tripier, Raphaël; Beyler, Maryline; de Blas, Andrés; Rodríguez-Blas, Teresa
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	2
Pages of publication	453 - 464
a	8.3269 ± 0.0002 Å
b	18.7143 ± 0.0005 Å
c	16.6875 ± 0.0005 Å
α	90°
β	99.729 ± 0.003°
γ	90°
Cell volume	2563.05 ± 0.12 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0421
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0689
Weighted residual factors for all reflections included in the refinement	0.0742
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation probe	x-ray
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
261619 (current)	2021-02-05	cif/ Updating files of 7241511, 7241512 Original log message: Adding full bibliography for 7241511--7241512.cif.	7241512.cif
259303	2020-11-29	cif/ Adding structures of 7241511, 7241512 via cif-deposit CGI script.	7241512.cif