Crystallography Open Database

Information card for entry 1545005

Preview

Coordinates	1545005.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C301 H348 N8 O17 Zn
Calculated formula	C301 H348 N8 O17 Zn
Title of publication	Porphyrin-Polyyne [3]- and [5]Rotaxanes.
Authors of publication	Kohn, Daniel R.; Movsisyan, Levon D.; Thompson, Amber L.; Anderson, Harry L.
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	2
Pages of publication	348 - 351
a	31.7209 ± 0.0005 Å
b	19.3373 ± 0.0002 Å
c	50.4748 ± 0.0007 Å
α	90°
β	96.0619 ± 0.0014°
γ	90°
Cell volume	30787.9 ± 0.7 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.1407
Residual factor for significantly intense reflections	0.1236
Weighted residual factors for all reflections	0.3567
Weighted residual factors for significantly intense reflections	0.3163
Weighted residual factors for all reflections included in the refinement	0.3567
Goodness-of-fit parameter for all reflections included in the refinement	1.0067
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
191380 (current)	2017-02-04	cif/ Updating files of 1545005 Original log message: Adding full bibliography for 1545005.cif.	1545005.cif
189919	2017-01-06	cif/ Adding structures of 1545005 via cif-deposit CGI script.	1545005.cif