Crystallography Open Database

Information card for entry 1502288

Preview

Coordinates	1502288.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H47 Cl2 N3 O9 Pd
Calculated formula	C43 H47 Cl2 N3 O9 Pd
SMILES	[Pd]1(Cl)(Cl)[n]2c(C#Cc3cc4OCCOCCOCCOc5c(OCCOCCOCCOc4cc3C#Cc3[n]1cccc3)cccc5)cccc2.O=C1N(CCC1)C
Title of publication	[3]Rotaxane-based dinuclear palladium catalysts for ring-closure Mizoroki-Heck reaction.
Authors of publication	Suzaki, Yuji; Shimada, Kyoichi; Chihara, Eriko; Saito, Takashi; Tsuchido, Yoshitaka; Osakada, Kohtaro
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	15
Pages of publication	3774 - 3777
a	11.107 ± 0.003 Å
b	11.293 ± 0.003 Å
c	17.863 ± 0.004 Å
α	99.8139 ± 0.0017°
β	103.735 ± 0.003°
γ	106.164 ± 0.003°
Cell volume	2022.2 ± 0.9 Å³
Cell temperature	113.1 K
Ambient diffraction temperature	113 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for all reflections included in the refinement	0.0475
Goodness-of-fit parameter for all reflections included in the refinement	0.766
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1502288.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502288.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502288.cif
35591	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502288 via cif-deposit CGI script.	1502288.cif