Crystallography Open Database

Information card for entry 4029500

Preview

Coordinates	4029500.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H44 N P
Calculated formula	C37 H44 N P
SMILES	P(/c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)=C(/c1ccccc1)C#CC#Cc1ccc(N(C)C)cc1
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	16.681 ± 0.0016 Å
b	21.154 ± 0.003 Å
c	19.294 ± 0.002 Å
α	90°
β	96.439 ± 0.012°
γ	90°
Cell volume	6765.3 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2569
Residual factor for significantly intense reflections	0.0688
Weighted residual factors for significantly intense reflections	0.1628
Weighted residual factors for all reflections included in the refinement	0.2426
Goodness-of-fit parameter for all reflections included in the refinement	0.712
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.	4029500.cif
178474	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/95.	4029500.cif
170212	2015-11-09	cif/4: Fixing some Z values and formulae.	4029500.cif
114792	2014-05-29	cif/ Adding structures of 4029500 via cif-deposit CGI script.	4029500.cif