Crystallography Open Database

Information card for entry 4028963

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Coordinates	4028963.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H38.5 N O2 P
Calculated formula	C35 H38 N O2 P
Title of publication	C,C-Diacetylenic Phosphaalkenes as Heavy Diethynylethene Analogues
Authors of publication	Öberg, Elisabet; Schäfer, Bernhard; Geng, Xue-Li; Pettersson, Jenny; Hu, Qi; Kritikos, Mikael; Rasmussen, Torben; Ott, Sascha
Journal of publication	The Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Journal issue	24
Pages of publication	9265 - 9273
a	8.7338 ± 0.001 Å
b	13.3618 ± 0.0017 Å
c	14.4726 ± 0.0019 Å
α	111.142 ± 0.015°
β	93.977 ± 0.015°
γ	92.936 ± 0.015°
Cell volume	1566.2 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1279
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1156
Weighted residual factors for all reflections included in the refinement	0.1445
Goodness-of-fit parameter for all reflections included in the refinement	0.826
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
219040 (current)	2019-10-02	cif/4/02/ Updated bibliographic information in entries 4028963, 4029500.	4028963.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.	4028963.cif
99159	2014-01-30	cif/ Adding structures of 4028963 via cif-deposit CGI script.	4028963.cif