Crystallography Open Database

Information card for entry 4107315

Preview

Coordinates	4107315.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H43 Cl2 N2 O P
Calculated formula	C46 H43 Cl2 N2 O P
SMILES	ClCCl.p1(c2c3CCCc3c1C(c1[nH]c(C(=c3oc(=C(c4[nH]c(C2(C)C)cc4)c2ccccc2)cc3)c2ccccc2)cc1)(C)C)c1ccccc1
Title of publication	Syntheses, Structures, and Coordination Chemistry of Phosphole-Containing Hybrid Calixphyrins: Promising Macrocyclic P,N2,X-Mixed Donor Ligands for Designing Reactive Transition-Metal Complexes
Authors of publication	Yoshihiro Matano; Tooru Miyajima; Noriaki Ochi; Takashi Nakabuchi; Motoo Shiro; Yoshihide Nakao; Shigeyoshi Sakaki; Hiroshi Imahori
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	990 - 1002
a	11.4831 ± 0.0018 Å
b	13.406 ± 0.002 Å
c	13.519 ± 0.002 Å
α	80.666 ± 0.006°
β	86.396 ± 0.006°
γ	66.557 ± 0.005°
Cell volume	1884.1 ± 0.5 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 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 all reflections	0.0747
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1214
Weighted residual factors for all reflections included in the refinement	0.1306
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
178819 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/73.	4107315.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107315.cif
54980	2012-05-02	cif/ Adding structures of 4107315 via cif-deposit CGI script.	4107315.cif