Crystallography Open Database

Information card for entry 4067930

Preview

Coordinates	4067930.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H35 Cl2 N3 O6 S3
Calculated formula	C33.99 H34.98 Cl2 N3 O6 S3
Title of publication	Rhodium(I)-Catalyzed [2 + 2 + 2] Cycloaddition Reactions of Triacetylenic 15-Membered Aza Macrocycles: A Comparative Structural Study
Authors of publication	Brun, Sandra; Torrent, Anna; Pla-Quintana, Anna; Roglans, Anna; Fontrodona, Xavier; Benet-Buchholz, Jordi; Parella, Teodor
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	1
Pages of publication	318
a	17.866 ± 0.003 Å
b	17.866 ± 0.003 Å
c	9.887 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	2733.1 ± 1.1 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	160
Hermann-Mauguin space group symbol	R 3 m :H
Hall space group symbol	R 3 -2"
Residual factor for all reflections	0.1394
Residual factor for significantly intense reflections	0.0655
Weighted residual factors for significantly intense reflections	0.1386
Weighted residual factors for all reflections included in the refinement	0.1598
Goodness-of-fit parameter for all reflections included in the refinement	0.886
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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