Crystallography Open Database

Information card for entry 1573290

Preview

Coordinates	1573290.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H40 P2
Calculated formula	C42 H40 P2
SMILES	P(C#Cc1ccccc1C#CP(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C
Title of publication	Pronounced electronic modulation of geometrically-regulated metalloenediyne cyclization.
Authors of publication	Lindahl, Sarah E.; Metzger, Erin M.; Chen, Chun-Hsing; Pink, Maren; Zaleski, Jeffrey M.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	16
Journal issue	1
Pages of publication	255 - 279
a	9.1022 ± 0.0006 Å
b	9.6658 ± 0.0007 Å
c	20.7479 ± 0.0013 Å
α	91.7747 ± 0.0018°
β	92.4701 ± 0.0018°
γ	102.405 ± 0.002°
Cell volume	1779.6 ± 0.2 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0788
Residual factor for significantly intense reflections	0.0569
Weighted residual factors for all reflections	0.1878
Weighted residual factors for significantly intense reflections	0.1728
Weighted residual factors for all reflections included in the refinement	0.1878
Goodness-of-fit parameter for all reflections included in the refinement	1.0066
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
298103 (current)	2025-03-04	cif/ Updating files of 1573286, 1573287, 1573288, 1573289, 1573290, 1573291, 1573292, 1573293, 1573294, 1573295, 1573296, 1573297 Original log message: Adding full bibliography for 1573286--1573297.cif.	1573290.cif
296122	2024-11-27	cif/ Adding structures of 1573286, 1573287, 1573288, 1573289, 1573290, 1573291, 1573292, 1573293, 1573294, 1573295, 1573296, 1573297 via cif-deposit CGI script.	1573290.cif