Crystallography Open Database

Information card for entry 7132996

Preview

Coordinates	7132996.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C154.5 H176.5 N15.5 O19.5
Calculated formula	C126 H110 N6 O10
Title of publication	Exploration of the polymorphic solid-state landscape of an amide-linked organic cage using computation and automation.
Authors of publication	Shields, C. E.; Fellowes, T.; Slater, A. G.; Cooper, A. I.; Andrews, K. G.; Szczypiński, F T
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2024
Journal volume	60
Journal issue	47
Pages of publication	6023 - 6026
a	21.6013 ± 0.0002 Å
b	27.1502 ± 0.0002 Å
c	28.3933 ± 0.0003 Å
α	93.864 ± 0.001°
β	111.256 ± 0.001°
γ	110.441 ± 0.001°
Cell volume	14178.7 ± 0.3 Å³
Cell temperature	100.15 K
Ambient diffraction temperature	100.15 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	0.1281
Residual factor for significantly intense reflections	0.106
Weighted residual factors for significantly intense reflections	0.3365
Weighted residual factors for all reflections included in the refinement	0.361
Goodness-of-fit parameter for all reflections included in the refinement	1.404
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
292813 (current)	2024-07-05	cif/ Updating files of 7132990, 7132991, 7132992, 7132993, 7132994, 7132995, 7132996, 7132997 Original log message: Adding full bibliography for 7132990--7132997.cif.	7132996.cif
291457	2024-05-03	cif/ Adding structures of 7132990, 7132991, 7132992, 7132993, 7132994, 7132995, 7132996, 7132997 via cif-deposit CGI script.	7132996.cif