Crystallography Open Database

Information card for entry 7056659

Preview

Coordinates	7056659.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	rotaxane
Formula	C31 H33 Cl N5 O4
Calculated formula	C31 H33 Cl N5 O4
Title of publication	Competition Between the Donor and Acceptor Hydrogen Bonds of the Threads in the Formation of [2]Rotaxane by Clipping Reaction
Authors of publication	Martins, Marcos A. P.; Zimmer, Geórgia Cristiane; Rodrigues, Leticia V.; Orlando, Tainára; Buriol, Lilian; Alajarin, Mateo; Berna, Jose; Frizzo, Clarissa Piccinin; Bonacorso, Helio Gauze; Zanatta, Nilo
Journal of publication	New J. Chem.
Year of publication	2017
Journal volume	41
Journal issue	22
Pages of publication	13303 - 13318
a	9.6985 ± 0.0007 Å
b	11.4602 ± 0.0009 Å
c	14.9575 ± 0.0012 Å
α	80.519 ± 0.004°
β	73.258 ± 0.004°
γ	76.892 ± 0.004°
Cell volume	1541.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0676
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1417
Weighted residual factors for all reflections included in the refinement	0.1495
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301442 (current)	2025-08-04	Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	7056659.cif
201683	2017-10-05	cif/ Adding structures of 7056659, 7056660, 7056661, 7056662 via cif-deposit CGI script.	7056659.cif