Crystallography Open Database

Information card for entry 4031310

Preview

Coordinates	4031310.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	benzo[l]acephenanthrylene
Formula	C20 H12
Calculated formula	C20 H12
SMILES	c12c(cccc1)ccc1c2c2c3c(c1)C=Cc3ccc2
Title of publication	Modular, Metal-Catalyzed Cycloisomerization Approach to Angularly Fused Polycyclic Aromatic Hydrocarbons and Their Oxidized Derivatives.
Authors of publication	Thomson, Paul F.; Parrish, Damon; Pradhan, Padmanava; Lakshman, Mahesh K.
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	15
Pages of publication	7435 - 7446
a	26.103 ± 0.019 Å
b	9.905 ± 0.007 Å
c	4.977 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1286.8 ± 1.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	2
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0711
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0822
Weighted residual factors for all reflections included in the refinement	0.0966
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4031310.cif
154678	2015-09-06	cif/ Updating files of 4031309, 4031310, 4031311, 4031312, 4031313 Original log message: Adding full bibliography for 4031309--4031313.cif.	4031310.cif
152434	2015-07-23	cif/ Adding structures of 4031310 via cif-deposit CGI script.	4031310.cif