Crystallography Open Database

Information card for entry 4071307

Preview

Coordinates	4071307.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H43 N2 O P S
Calculated formula	C37 H43 N2 O P S
SMILES	S=P1(C(=C(C)C)C23CCCC2=C1C(c1[nH]c(C(c2oc(C(c4[nH]c3cc4)(C)C)cc2)(C)C)cc1)(C)C)c1ccccc1
Title of publication	Synthesis, Structures, and Coordinating Properties of Phosphole-Containing Hybrid Calixpyrroles
Authors of publication	Nakabuchi, Takashi; Matano, Yoshihiro; Imahori, Hiroshi
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	13
Pages of publication	3142
a	13.962 ± 0.004 Å
b	15.735 ± 0.004 Å
c	15.131 ± 0.005 Å
α	90°
β	109.378 ± 0.001°
γ	90°
Cell volume	3135.8 ± 1.6 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0478
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0755
Weighted residual factors for all reflections included in the refinement	0.0785
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
178602 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/13.	4071307.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071307.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071307.cif
43143	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4071307, 4071308, 4071309, 4071310, 4071311, 4071312, 4071313, 4071314 via cif-deposit CGI script.	4071307.cif