Crystallography Open Database

Information card for entry 4104554

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Structure parameters

Formula	C26.5 H26.5 Cl N Si
Calculated formula	C26.5 H26.5 Cl N Si
Title of publication	Palladium-Catalyzed Intramolecular Coupling of 2-[(2-Pyrrolyl)silyl]aryl Triflates through 1,2-Silicon Migration
Authors of publication	Kenji Mochida; Masaki Shimizu; Tamejiro Hiyama
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	8350 - 8351
a	11.872 ± 0.005 Å
b	12.634 ± 0.006 Å
c	16.656 ± 0.007 Å
α	101.4 ± 0.008°
β	99.906 ± 0.008°
γ	90.172 ± 0.009°
Cell volume	2410.7 ± 1.8 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 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	0.164
Residual factor for significantly intense reflections	0.0937
Weighted residual factors for significantly intense reflections	0.2858
Weighted residual factors for all reflections included in the refinement	0.3211
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4104554.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4104554.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104554.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104554.cif
29579	2011-11-04	../uploads/cif-deposit/cod/cif Adding structures of 4104554 via cif-deposit CGI script.	4104554.cif