Crystallography Open Database

Information card for entry 1557221

Preview

Coordinates	1557221.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C398.15 H435.65 B16 Co8 F64 N74.85 O39.35
Calculated formula	C361.56 H279.04 B9 Co8 F33 N72 O5.68
Title of publication	Catalysis of an Aldol Condensation Using a Coordination Cage
Authors of publication	Mozaceanu,; Taylor,; Piper,; Argent,; Ward,
Journal of publication	Chemistry
Year of publication	2020
Journal volume	2
Journal issue	1
Pages of publication	22 - 32
a	32.77108 ± 0.00017 Å
b	30.00687 ± 0.00016 Å
c	40.3365 ± 0.0002 Å
α	90°
β	96.1279 ± 0.0005°
γ	90°
Cell volume	39438.6 ± 0.4 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	7
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	0.1117
Residual factor for significantly intense reflections	0.0651
Weighted residual factors for significantly intense reflections	0.2094
Weighted residual factors for all reflections included in the refinement	0.2292
Goodness-of-fit parameter for all reflections included in the refinement	0.957
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
258178 (current)	2020-10-07	cif/ Updating files of 1557221 Original log message: Adding full bibliography for 1557221.cif.	1557221.cif
247844	2020-02-05	cif/ Adding structures of 1557221 via cif-deposit CGI script.	1557221.cif